N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide

C28H31N7O2 — CID 174839946

IUPACN-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1NC1CCN(C)C1
InChIInChI=1S/C28H31N7O2/c1-5-27(36)31-22-14-24(26(37-4)15-23(22)30-18-11-13-34(2)16-18)33-28-29-12-10-21(32-28)20-17-35(3)25-9-7-6-8-19(20)25/h5-10,12,14-15,17-18,30H,1,11,13,16H2,2-4H3,(H,31,36)(H,29,32,33)
InChIKeySOIKRBGDQMSQCH-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.63
Rot. Bonds8

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

N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (PubChem CID 174839946) 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-[(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
PubChem CID174839946
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-[(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1NC1CCN(C)C1
InChIInChI=1S/C28H31N7O2/c1-5-27(36)31-22-14-24(26(37-4)15-23(22)30-18-11-13-34(2)16-18)33-28-29-12-10-21(32-28)20-17-35(3)25-9-7-6-8-19(20)25/h5-10,12,14-15,17-18,30H,1,11,13,16H2,2-4H3,(H,31,36)(H,29,32,33)
InChIKeySOIKRBGDQMSQCH-UHFFFAOYSA-N
XLogP4.63
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-hydroxyethylamino)-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 171103742
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-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(3-morpholin-4-ylpropoxy)phenyl]prop-2-enamide
CID 118913043
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(2-morpholin-4-ylethoxy)phenyl]prop-2-enamide
CID 118912901
N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 147878256
2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylcarbamic acid
CID 89414732
N-[2-[2-(dimethylamino)ethyl-nitrosoamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175665475
CID 145016786
CID 145016786
N-[2-[5-(dimethylamino)pent-1-en-2-yl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 146671106
N-[6-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-piperidin-1-yl-3-pyridinyl]prop-2-enamide
CID 141477762
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
ethyl 2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]-2-(methylamino)acetate
CID 162515198

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (CID 174839946) is N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1NC1CCN(C)C1.
What is the InChIKey of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?
The InChIKey is SOIKRBGDQMSQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-5-27(36)31-22-14-24(26(37-4)15-23(22)30-18-11-13-34(2)16-18)33-28-29-12-10-21(32-28)20-17-35(3)25-9-7-6-8-19(20)25/h5-10,12,14-15,17-18,30H,1,11,13,16H2,2-4H3,(H,31,36)(H,29,32,33).
What are the key properties of N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?
N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide has a molecular weight of 497.60 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 174839946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).