[5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone

C28H33N7O3 — CID 71235860

IUPAC[5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOC(C)[C@@H](C)Oc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1
InChIInChI=1S/C28H33N7O3/c1-18(37-4)19(2)38-22-7-9-29-25(17-22)24-8-10-30-28(33-24)31-21-5-6-23-20(15-21)16-26(32-23)27(36)35-13-11-34(3)12-14-35/h5-10,15-19,32H,11-14H2,1-4H3,(H,30,31,33)/t18?,19-/m1/s1
InChIKeyZTJYCHBWKKZYBE-MUMRKEEXSA-N
MW515.62 g/mol
LogP3.95
Rot. Bonds8

About [5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone

[5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 71235860) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is [5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID71235860
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Name[5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCOC(C)[C@@H](C)Oc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1
InChIInChI=1S/C28H33N7O3/c1-18(37-4)19(2)38-22-7-9-29-25(17-22)24-8-10-30-28(33-24)31-21-5-6-23-20(15-21)16-26(32-23)27(36)35-13-11-34(3)12-14-35/h5-10,15-19,32H,11-14H2,1-4H3,(H,30,31,33)/t18?,19-/m1/s1
InChIKeyZTJYCHBWKKZYBE-MUMRKEEXSA-N
XLogP3.95
TPSA108.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 71235860) is [5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is COC(C)[C@@H](C)Oc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCN(C)CC5)cc4c3)n2)c1.
What is the InChIKey of [5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ZTJYCHBWKKZYBE-MUMRKEEXSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-18(37-4)19(2)38-22-7-9-29-25(17-22)24-8-10-30-28(33-24)31-21-5-6-23-20(15-21)16-26(32-23)27(36)35-13-11-34(3)12-14-35/h5-10,15-19,32H,11-14H2,1-4H3,(H,30,31,33)/t18?,19-/m1/s1.
What are the key properties of [5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone?
[5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 515.62 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71235860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).