N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C29H33N7O2 — CID 137421766

IUPACN-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)ncn2)c(OC)cc1N1CCCN(C)CC1
InChIInChI=1S/C29H33N7O2/c1-5-29(37)33-23-15-24(27(38-4)17-26(23)36-12-8-11-34(2)13-14-36)32-28-16-22(30-19-31-28)21-18-35(3)25-10-7-6-9-20(21)25/h5-7,9-10,15-19H,1,8,11-14H2,2-4H3,(H,33,37)(H,30,31,32)
InChIKeyJCSPRENKOATBLS-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.65
Rot. Bonds7

About N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 137421766) has the molecular formula C29H33N7O2 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID137421766
Molecular FormulaC29H33N7O2
Molecular Weight511.63 g/mol
Exact Mass511.27
IUPAC NameN-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)ncn2)c(OC)cc1N1CCCN(C)CC1
InChIInChI=1S/C29H33N7O2/c1-5-29(37)33-23-15-24(27(38-4)17-26(23)36-12-8-11-34(2)13-14-36)32-28-16-22(30-19-31-28)21-18-35(3)25-10-7-6-9-20(21)25/h5-7,9-10,15-19H,1,8,11-14H2,2-4H3,(H,33,37)(H,30,31,32)
InChIKeyJCSPRENKOATBLS-UHFFFAOYSA-N
XLogP4.65
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-2-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 135369197
N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 146498144
N-[2-[3-(azetidin-1-yl)azetidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 130412658
N-[5-[[6-(5-fluoro-1-propan-2-ylindol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 135369274
(2Z)-N-[4-methoxy-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]penta-2,4-dienamide
CID 167434893
N-[4-methoxy-2-(4-methylpiperazin-1-yl)-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 126667225
N-[5-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 130197234
N-[4-methoxy-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]prop-2-enamide
CID 146498519
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 176878260
N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-piperazin-1-ylphenyl]prop-2-enamide
CID 170120189
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-propylphenyl]prop-2-enamide
CID 135369120
[3-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindol-5-yl]methanesulfonic acid
CID 138648279

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 137421766) is N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)ncn2)c(OC)cc1N1CCCN(C)CC1.
What is the InChIKey of N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is JCSPRENKOATBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2/c1-5-29(37)33-23-15-24(27(38-4)17-26(23)36-12-8-11-34(2)13-14-36)32-28-16-22(30-19-31-28)21-18-35(3)25-10-7-6-9-20(21)25/h5-7,9-10,15-19H,1,8,11-14H2,2-4H3,(H,33,37)(H,30,31,32).
What are the key properties of N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 511.63 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 137421766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).