[5-[[4-(4-cyclobutyloxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(cyclopropylmethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylprop-2-enoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone

C108H118N28O8 — CID 157167893

IUPAC[5-[[4-(4-cyclobutyloxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(cyclopropylmethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylprop-2-enoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone
SMILESC=C(C)COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.CC(C)COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OC6CCC6)ccn5)n4)ccc3[nH]2)CC1.CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCC6CC6)ccn5)n4)ccc3[nH]2)CC1
InChIInChI=1S/2C27H29N7O2.C27H31N7O2.C27H29N7O2/c1-33-10-12-34(13-11-33)26(35)25-15-19-14-20(4-5-22(19)31-25)30-27-29-9-7-23(32-27)24-16-21(6-8-28-24)36-17-18-2-3-18;1-33-11-13-34(14-12-33)26(35)25-16-18-15-19(5-6-22(18)31-25)30-27-29-10-8-23(32-27)24-17-21(7-9-28-24)36-20-3-2-4-20;2*1-18(2)17-36-21-6-8-28-24(16-21)23-7-9-29-27(32-23)30-20-4-5-22-19(14-20)15-25(31-22)26(35)34-12-10-33(3)11-13-34/h4-9,14-16,18,31H,2-3,10-13,17H2,1H3,(H,29,30,32);5-10,15-17,20,31H,2-4,11-14H2,1H3,(H,29,30,32);4-9,14-16,18,31H,10-13,17H2,1-3H3,(H,29,30,32);4-9,14-16,31H,1,10-13,17H2,2-3H3,(H,29,30,32)
InChIKeyANDAOIXDEOTHDA-UHFFFAOYSA-N
MW1936.32 g/mol
LogP16.31
Rot. Bonds27

About [5-[[4-(4-cyclobutyloxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(cyclopropylmethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylprop-2-enoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone

[5-[[4-(4-cyclobutyloxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(cyclopropylmethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylprop-2-enoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone (PubChem CID 157167893) has the molecular formula C108H118N28O8 and a molecular weight of 1936.32 g/mol. Its IUPAC name is [5-[[4-(4-cyclobutyloxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(cyclopropylmethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylprop-2-enoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[5-[[4-(4-cyclobutyloxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(cyclopropylmethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylprop-2-enoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone
PubChem CID157167893
Molecular FormulaC108H118N28O8
Molecular Weight1936.32 g/mol
Exact Mass1934.97
IUPAC Name[5-[[4-(4-cyclobutyloxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(cyclopropylmethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylprop-2-enoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone
SMILESC=C(C)COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.CC(C)COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OC6CCC6)ccn5)n4)ccc3[nH]2)CC1.CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCC6CC6)ccn5)n4)ccc3[nH]2)CC1
InChIInChI=1S/2C27H29N7O2.C27H31N7O2.C27H29N7O2/c1-33-10-12-34(13-11-33)26(35)25-15-19-14-20(4-5-22(19)31-25)30-27-29-9-7-23(32-27)24-16-21(6-8-28-24)36-17-18-2-3-18;1-33-11-13-34(14-12-33)26(35)25-16-18-15-19(5-6-22(18)31-25)30-27-29-10-8-23(32-27)24-17-21(7-9-28-24)36-20-3-2-4-20;2*1-18(2)17-36-21-6-8-28-24(16-21)23-7-9-29-27(32-23)30-20-4-5-22-19(14-20)15-25(31-22)26(35)34-12-10-33(3)11-13-34/h4-9,14-16,18,31H,2-3,10-13,17H2,1H3,(H,29,30,32);5-10,15-17,20,31H,2-4,11-14H2,1H3,(H,29,30,32);4-9,14-16,18,31H,10-13,17H2,1-3H3,(H,29,30,32);4-9,14-16,31H,1,10-13,17H2,2-3H3,(H,29,30,32)
InChIKeyANDAOIXDEOTHDA-UHFFFAOYSA-N
XLogP16.31
TPSA397.08 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001936.32
LogP ≤ 516.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [5-[[4-(4-cyclobutyloxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(cyclopropylmethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylprop-2-enoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-(4-cyclobutyloxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(cyclopropylmethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylprop-2-enoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone?
The IUPAC name of [5-[[4-(4-cyclobutyloxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(cyclopropylmethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylprop-2-enoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone (CID 157167893) is [5-[[4-(4-cyclobutyloxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(cyclopropylmethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylprop-2-enoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone.
What is the SMILES notation for [5-[[4-(4-cyclobutyloxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(cyclopropylmethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylprop-2-enoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone?
The canonical SMILES for [5-[[4-(4-cyclobutyloxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(cyclopropylmethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylprop-2-enoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone is C=C(C)COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.CC(C)COc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OC6CCC6)ccn5)n4)ccc3[nH]2)CC1.CN1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OCC6CC6)ccn5)n4)ccc3[nH]2)CC1.
What is the InChIKey of [5-[[4-(4-cyclobutyloxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(cyclopropylmethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylprop-2-enoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone?
The InChIKey is ANDAOIXDEOTHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H29N7O2.C27H31N7O2.C27H29N7O2/c1-33-10-12-34(13-11-33)26(35)25-15-19-14-20(4-5-22(19)31-25)30-27-29-9-7-23(32-27)24-16-21(6-8-28-24)36-17-18-2-3-18;1-33-11-13-34(14-12-33)26(35)25-16-18-15-19(5-6-22(18)31-25)30-27-29-10-8-23(32-27)24-17-21(7-9-28-24)36-20-3-2-4-20;2*1-18(2)17-36-21-6-8-28-24(16-21)23-7-9-29-27(32-23)30-20-4-5-22-19(14-20)15-25(31-22)26(35)34-12-10-33(3)11-13-34/h4-9,14-16,18,31H,2-3,10-13,17H2,1H3,(H,29,30,32);5-10,15-17,20,31H,2-4,11-14H2,1H3,(H,29,30,32);4-9,14-16,18,31H,10-13,17H2,1-3H3,(H,29,30,32);4-9,14-16,31H,1,10-13,17H2,2-3H3,(H,29,30,32).
What are the key properties of [5-[[4-(4-cyclobutyloxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(cyclopropylmethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylprop-2-enoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone?
[5-[[4-(4-cyclobutyloxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(cyclopropylmethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylprop-2-enoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone has a molecular weight of 1936.32 g/mol, XLogP of 16.31, 27 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(4-cyclobutyloxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(cyclopropylmethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylprop-2-enoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone is sourced from PubChem (CID 157167893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).