(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

C29H36N10O2 — CID 155175554

IUPAC(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
SMILESCOc1cc(N2CC[C@@H]2CN(C)C)c(NC(=O)/C=C/CN(C)C)cc1Nc1ncnc(-n2ccc3cnccc32)n1
InChIInChI=1S/C29H36N10O2/c1-36(2)12-6-7-27(40)33-22-15-23(26(41-5)16-25(22)38-14-10-21(38)18-37(3)4)34-28-31-19-32-29(35-28)39-13-9-20-17-30-11-8-24(20)39/h6-9,11,13,15-17,19,21H,10,12,14,18H2,1-5H3,(H,33,40)(H,31,32,34,35)/b7-6+/t21-/m1/s1
InChIKeySKJRIPGQMHVDSR-IRUYWQDXSA-N
MW556.68 g/mol
LogP3.16
Rot. Bonds11

About (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

(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 (PubChem CID 155175554) has the molecular formula C29H36N10O2 and a molecular weight of 556.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155175554
Molecular FormulaC29H36N10O2
Molecular Weight556.68 g/mol
Exact Mass556.30
IUPAC Name(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
SMILESCOc1cc(N2CC[C@@H]2CN(C)C)c(NC(=O)/C=C/CN(C)C)cc1Nc1ncnc(-n2ccc3cnccc32)n1
InChIInChI=1S/C29H36N10O2/c1-36(2)12-6-7-27(40)33-22-15-23(26(41-5)16-25(22)38-14-10-21(38)18-37(3)4)34-28-31-19-32-29(35-28)39-13-9-20-17-30-11-8-24(20)39/h6-9,11,13,15-17,19,21H,10,12,14,18H2,1-5H3,(H,33,40)(H,31,32,34,35)/b7-6+/t21-/m1/s1
InChIKeySKJRIPGQMHVDSR-IRUYWQDXSA-N
XLogP3.16
TPSA116.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(E)-4-(dimethylamino)-N-[2-[2-[(dimethylamino)methyl]azetidin-1-yl]-4-methoxy-5-nitrophenyl]but-2-enamide
CID 164787946
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
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
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
(E)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[(4-indol-1-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-piperidin-1-ylbut-2-enamide
CID 126649155
N-[2-[4-(dimethylamino)piperidin-1-yl]-5-[[4-(5-fluoroindol-1-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 137421767
(E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide
CID 171103705
2-[4,5-dichloro-2-[[4-[4-[(2R)-2-[(dimethylamino)methyl]azetidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol
CID 147265197
(E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
CID 166631210
4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 139423019
(E)-N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
CID 73294507
propan-2-yl 4-indol-1-yl-2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
CID 140797255

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(N2CC[C@@H]2CN(C)C)c(NC(=O)/C=C/CN(C)C)cc1Nc1ncnc(-n2ccc3cnccc32)n1.
What is the InChIKey of (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?
The InChIKey is SKJRIPGQMHVDSR-IRUYWQDXSA-N. The full InChI is InChI=1S/C29H36N10O2/c1-36(2)12-6-7-27(40)33-22-15-23(26(41-5)16-25(22)38-14-10-21(38)18-37(3)4)34-28-31-19-32-29(35-28)39-13-9-20-17-30-11-8-24(20)39/h6-9,11,13,15-17,19,21H,10,12,14,18H2,1-5H3,(H,33,40)(H,31,32,34,35)/b7-6+/t21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 556.68 g/mol, XLogP of 3.16, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155175554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).