N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

C30H39N9O2 — CID 163911144

IUPACN-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncnc(N3CC(C)(C)c4nc(C)ccc43)n2)c(OC)cc1N1CCC[C@@H]1CN(C)C
InChIInChI=1S/C30H39N9O2/c1-8-26(40)34-21-14-22(25(41-7)15-24(21)38-13-9-10-20(38)16-37(5)6)35-28-31-18-32-29(36-28)39-17-30(3,4)27-23(39)12-11-19(2)33-27/h8,11-12,14-15,18,20H,1,9-10,13,16-17H2,2-7H3,(H,34,40)(H,31,32,35,36)/t20-/m1/s1
InChIKeyQSELYHATLQLVAZ-HXUWFJFHSA-N
MW557.70 g/mol
LogP4.41
Rot. Bonds9

About N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 163911144) has the molecular formula C30H39N9O2 and a molecular weight of 557.70 g/mol. Its IUPAC name is N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID163911144
Molecular FormulaC30H39N9O2
Molecular Weight557.70 g/mol
Exact Mass557.32
IUPAC NameN-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncnc(N3CC(C)(C)c4nc(C)ccc43)n2)c(OC)cc1N1CCC[C@@H]1CN(C)C
InChIInChI=1S/C30H39N9O2/c1-8-26(40)34-21-14-22(25(41-7)15-24(21)38-13-9-10-20(38)16-37(5)6)35-28-31-18-32-29(36-28)39-17-30(3,4)27-23(39)12-11-19(2)33-27/h8,11-12,14-15,18,20H,1,9-10,13,16-17H2,2-7H3,(H,34,40)(H,31,32,35,36)/t20-/m1/s1
InChIKeyQSELYHATLQLVAZ-HXUWFJFHSA-N
XLogP4.41
TPSA111.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 167100362
1-[2-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]anilino]prop-2-en-1-ol
CID 166973261
N-[5-[[4-(1,2-benzoxazol-3-yl)pyrimidin-2-yl]amino]-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 126667271
N-[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyridin-2-amine
CID 174141024
N-[5-[[4-[4,5-difluoro-2-(2-hydroxybutan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 155164969
(E)-4-(dimethylamino)-N-[2-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxy-5-[(4-pyrrolo[3,2-c]pyridin-1-yl-1,3,5-triazin-2-yl)amino]phenyl]but-2-enamide
CID 155175554
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 167100356
2-[2-methoxy-4-[methyl-[2-(methylamino)ethyl]amino]-5-(prop-2-enoylamino)anilino]-4-(5-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopropane]-1-yl)pyrimidine-5-carboxylic acid
CID 174240007
N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitrophenyl]-4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-amine
CID 162728709
2-[2-[[4-[5-amino-4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol;2-[4-chloro-2-[[4-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-5-fluorophenyl]propan-2-ol;2-[4-chloro-5-fluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]-1,3,5-triazin-2-yl]amino]-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide;N,N-dimethyl-1-[(2S)-pyrrolidin-2-yl]methanamine;methane;prop-2-enoyl chloride
CID 159913613
N-[5-[[4-(5-bromo-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]-4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]phenyl]prop-2-enamide
CID 167100533
N-[4-(difluoromethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 167100550

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide (CID 163911144) is N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncnc(N3CC(C)(C)c4nc(C)ccc43)n2)c(OC)cc1N1CCC[C@@H]1CN(C)C.
What is the InChIKey of N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is QSELYHATLQLVAZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H39N9O2/c1-8-26(40)34-21-14-22(25(41-7)15-24(21)38-13-9-10-20(38)16-37(5)6)35-28-31-18-32-29(36-28)39-17-30(3,4)27-23(39)12-11-19(2)33-27/h8,11-12,14-15,18,20H,1,9-10,13,16-17H2,2-7H3,(H,34,40)(H,31,32,35,36)/t20-/m1/s1.
What are the key properties of N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 557.70 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxy-5-[[4-(3,3,5-trimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 163911144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).