(1Z)-1-cyclopropyl-3-N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1-N-methylbuta-1,3-diene-1,3-diamine;propane

C33H41FN8O — CID 144622086

IUPAC(1Z)-1-cyclopropyl-3-N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1-N-methylbuta-1,3-diene-1,3-diamine;propane
SMILESC=C(/C=C(\NC)C1CC1)Nc1cc(N2CCN(c3cccnc3)CC2)nc(Oc2ccc3[nH]c(C)cc3c2F)n1.CCC
InChIInChI=1S/C30H33FN8O.C3H8/c1-19-15-23-24(34-19)8-9-26(29(23)31)40-30-36-27(35-20(2)16-25(32-3)21-6-7-21)17-28(37-30)39-13-11-38(12-14-39)22-5-4-10-33-18-22;1-3-2/h4-5,8-10,15-18,21,32,34H,2,6-7,11-14H2,1,3H3,(H,35,36,37);3H2,1-2H3/b25-16-;
InChIKeyJXMYKBXUPQGKBL-KJEABERCSA-N
MW584.74 g/mol
LogP6.77
Rot. Bonds9

About (1Z)-1-cyclopropyl-3-N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1-N-methylbuta-1,3-diene-1,3-diamine;propane

(1Z)-1-cyclopropyl-3-N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1-N-methylbuta-1,3-diene-1,3-diamine;propane (PubChem CID 144622086) has the molecular formula C33H41FN8O and a molecular weight of 584.74 g/mol. Its IUPAC name is (1Z)-1-cyclopropyl-3-N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1-N-methylbuta-1,3-diene-1,3-diamine;propane.

Molecular Properties

Compound Name(1Z)-1-cyclopropyl-3-N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1-N-methylbuta-1,3-diene-1,3-diamine;propane
PubChem CID144622086
Molecular FormulaC33H41FN8O
Molecular Weight584.74 g/mol
Exact Mass584.34
IUPAC Name(1Z)-1-cyclopropyl-3-N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1-N-methylbuta-1,3-diene-1,3-diamine;propane
SMILESC=C(/C=C(\NC)C1CC1)Nc1cc(N2CCN(c3cccnc3)CC2)nc(Oc2ccc3[nH]c(C)cc3c2F)n1.CCC
InChIInChI=1S/C30H33FN8O.C3H8/c1-19-15-23-24(34-19)8-9-26(29(23)31)40-30-36-27(35-20(2)16-25(32-3)21-6-7-21)17-28(37-30)39-13-11-38(12-14-39)22-5-4-10-33-18-22;1-3-2/h4-5,8-10,15-18,21,32,34H,2,6-7,11-14H2,1,3H3,(H,35,36,37);3H2,1-2H3/b25-16-;
InChIKeyJXMYKBXUPQGKBL-KJEABERCSA-N
XLogP6.77
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1Z)-1-cyclopropyl-3-N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1-N-methylbuta-1,3-diene-1,3-diamine;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-cyclopropyl-3-N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1-N-methylbuta-1,3-diene-1,3-diamine;propane?
The IUPAC name of (1Z)-1-cyclopropyl-3-N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1-N-methylbuta-1,3-diene-1,3-diamine;propane (CID 144622086) is (1Z)-1-cyclopropyl-3-N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1-N-methylbuta-1,3-diene-1,3-diamine;propane.
What is the SMILES notation for (1Z)-1-cyclopropyl-3-N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1-N-methylbuta-1,3-diene-1,3-diamine;propane?
The canonical SMILES for (1Z)-1-cyclopropyl-3-N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1-N-methylbuta-1,3-diene-1,3-diamine;propane is C=C(/C=C(\NC)C1CC1)Nc1cc(N2CCN(c3cccnc3)CC2)nc(Oc2ccc3[nH]c(C)cc3c2F)n1.CCC.
What is the InChIKey of (1Z)-1-cyclopropyl-3-N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1-N-methylbuta-1,3-diene-1,3-diamine;propane?
The InChIKey is JXMYKBXUPQGKBL-KJEABERCSA-N. The full InChI is InChI=1S/C30H33FN8O.C3H8/c1-19-15-23-24(34-19)8-9-26(29(23)31)40-30-36-27(35-20(2)16-25(32-3)21-6-7-21)17-28(37-30)39-13-11-38(12-14-39)22-5-4-10-33-18-22;1-3-2/h4-5,8-10,15-18,21,32,34H,2,6-7,11-14H2,1,3H3,(H,35,36,37);3H2,1-2H3/b25-16-;.
What are the key properties of (1Z)-1-cyclopropyl-3-N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1-N-methylbuta-1,3-diene-1,3-diamine;propane?
(1Z)-1-cyclopropyl-3-N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1-N-methylbuta-1,3-diene-1,3-diamine;propane has a molecular weight of 584.74 g/mol, XLogP of 6.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-cyclopropyl-3-N-[2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-pyridin-3-ylpiperazin-1-yl)pyrimidin-4-yl]-1-N-methylbuta-1,3-diene-1,3-diamine;propane is sourced from PubChem (CID 144622086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).