N-[2-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C27H31N7O2 — CID 176878260

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)ncn2)c(O)cc1N(C)CCN(C)C
InChIInChI=1S/C27H31N7O2/c1-6-27(36)31-21-13-22(25(35)15-24(21)33(4)12-11-32(2)3)30-26-14-20(28-17-29-26)19-16-34(5)23-10-8-7-9-18(19)23/h6-10,13-17,35H,1,11-12H2,2-5H3,(H,31,36)(H,28,29,30)
InChIKeyTZNGXOAAUUZDAE-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.21
Rot. Bonds9

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 176878260) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID176878260
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)ncn2)c(O)cc1N(C)CCN(C)C
InChIInChI=1S/C27H31N7O2/c1-6-27(36)31-21-13-22(25(35)15-24(21)33(4)12-11-32(2)3)30-26-14-20(28-17-29-26)19-16-34(5)23-10-8-7-9-18(19)23/h6-10,13-17,35H,1,11-12H2,2-5H3,(H,31,36)(H,28,29,30)
InChIKeyTZNGXOAAUUZDAE-UHFFFAOYSA-N
XLogP4.21
TPSA98.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-propylphenyl]prop-2-enamide
CID 135369120
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-(5-fluoro-1-methylindol-3-yl)pyrimidin-4-yl]amino]-4-formylphenyl]prop-2-enamide
CID 137421458
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-formyl-5-[[2-methyl-6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 137421451
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-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindazol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-2-pyridinyl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]ethenesulfonamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 162149674
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-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-5-(2-methylpropyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 150849143
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methoxyindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 137437459
CID 170567939
CID 170567939
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
N-[2-[2-(dimethylamino)ethyl-nitrosoamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175665475
N-[5-[[6-(benzimidazol-1-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 135369267

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 176878260) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-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(O)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is TZNGXOAAUUZDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-6-27(36)31-21-13-22(25(35)15-24(21)33(4)12-11-32(2)3)30-26-14-20(28-17-29-26)19-16-34(5)23-10-8-7-9-18(19)23/h6-10,13-17,35H,1,11-12H2,2-5H3,(H,31,36)(H,28,29,30).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 485.59 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-[[6-(1-methylindol-3-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 176878260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).