N-[5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

C32H37FN8O2 — CID 130196985

IUPACN-[5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(F)ccc43)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C32H37FN8O2/c1-4-31(42)35-25-20-26(36-32-34-11-7-30(37-32)41-14-8-22-19-23(33)5-6-27(22)41)29(43-3)21-28(25)40-12-9-24(10-13-40)39-17-15-38(2)16-18-39/h4-8,11,14,19-21,24H,1,9-10,12-13,15-18H2,2-3H3,(H,35,42)(H,34,36,37)
InChIKeyNSZHULHDZBDQSD-UHFFFAOYSA-N
MW584.70 g/mol
LogP4.65
Rot. Bonds8

About N-[5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide

N-[5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (PubChem CID 130196985) has the molecular formula C32H37FN8O2 and a molecular weight of 584.70 g/mol. Its IUPAC name is N-[5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
PubChem CID130196985
Molecular FormulaC32H37FN8O2
Molecular Weight584.70 g/mol
Exact Mass584.30
IUPAC NameN-[5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(F)ccc43)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C32H37FN8O2/c1-4-31(42)35-25-20-26(36-32-34-11-7-30(37-32)41-14-8-22-19-23(33)5-6-27(22)41)29(43-3)21-28(25)40-12-9-24(10-13-40)39-17-15-38(2)16-18-39/h4-8,11,14,19-21,24H,1,9-10,12-13,15-18H2,2-3H3,(H,35,42)(H,34,36,37)
InChIKeyNSZHULHDZBDQSD-UHFFFAOYSA-N
XLogP4.65
TPSA90.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 130196985) is N-[5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4cc(F)ccc43)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of N-[5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?
The InChIKey is NSZHULHDZBDQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN8O2/c1-4-31(42)35-25-20-26(36-32-34-11-7-30(37-32)41-14-8-22-19-23(33)5-6-27(22)41)29(43-3)21-28(25)40-12-9-24(10-13-40)39-17-15-38(2)16-18-39/h4-8,11,14,19-21,24H,1,9-10,12-13,15-18H2,2-3H3,(H,35,42)(H,34,36,37).
What are the key properties of N-[5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?
N-[5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 584.70 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 130196985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).