N-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide

C28H31N7O2 — CID 86677276

IUPACN-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCN1CCN(CC1)C2=CC(=C(C=C2NC(=O)C=C)NC3=NC=CC(=N3)C4=CN(C5=CC=CC=C54)C)OC
InChIInChI=1S/C28H31N7O2/c1-5-27(36)30-22-16-23(26(37-4)17-25(22)35-14-12-33(2)13-15-35)32-28-29-11-10-21(31-28)20-18-34(3)24-9-7-6-8-19(20)24/h5-11,16-18H,1,12-15H2,2-4H3,(H,30,36)(H,29,31,32)
InChIKeyXAHPALMHNPFXGR-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.50
Rot. Bonds7

About N-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide

N-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide (PubChem CID 86677276) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide
PubChem CID86677276
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC NameN-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCN1CCN(CC1)C2=CC(=C(C=C2NC(=O)C=C)NC3=NC=CC(=N3)C4=CN(C5=CC=CC=C54)C)OC
InChIInChI=1S/C28H31N7O2/c1-5-27(36)30-22-16-23(26(37-4)17-25(22)35-14-12-33(2)13-15-35)32-28-29-11-10-21(31-28)20-18-34(3)24-9-7-6-8-19(20)24/h5-11,16-18H,1,12-15H2,2-4H3,(H,30,36)(H,29,31,32)
InChIKeyXAHPALMHNPFXGR-UHFFFAOYSA-N
XLogP3.50
TPSA87.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity776

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide?
The IUPAC name of N-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide (CID 86677276) is N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide?
The canonical SMILES for N-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide is CN1CCN(CC1)C2=CC(=C(C=C2NC(=O)C=C)NC3=NC=CC(=N3)C4=CN(C5=CC=CC=C54)C)OC.
What is the InChIKey of N-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide?
The InChIKey is XAHPALMHNPFXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-5-27(36)30-22-16-23(26(37-4)17-25(22)35-14-12-33(2)13-15-35)32-28-29-11-10-21(31-28)20-18-34(3)24-9-7-6-8-19(20)24/h5-11,16-18H,1,12-15H2,2-4H3,(H,30,36)(H,29,31,32).
What are the key properties of N-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide?
N-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide has a molecular weight of 497.60 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-Methoxy-5-{[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide is sourced from PubChem (CID 86677276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).