5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C27H31ClN8O2 — CID 167134366

IUPAC5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1Nc1nc(Nc3ccccc3N(C)C)c3c(Cl)c[nH]c3n1)OCC1CN(C)CCN21
InChIInChI=1S/C27H31ClN8O2/c1-34(2)20-8-6-5-7-18(20)30-26-24-17(28)13-29-25(24)32-27(33-26)31-19-11-23-21(12-22(19)37-4)36-10-9-35(3)14-16(36)15-38-23/h5-8,11-13,16H,9-10,14-15H2,1-4H3,(H3,29,30,31,32,33)
InChIKeyZJGUTFHOHGJLOG-UHFFFAOYSA-N
MW535.05 g/mol
LogP4.69
Rot. Bonds6

About 5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 167134366) has the molecular formula C27H31ClN8O2 and a molecular weight of 535.05 g/mol. Its IUPAC name is 5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID167134366
Molecular FormulaC27H31ClN8O2
Molecular Weight535.05 g/mol
Exact Mass534.23
IUPAC Name5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc2c(cc1Nc1nc(Nc3ccccc3N(C)C)c3c(Cl)c[nH]c3n1)OCC1CN(C)CCN21
InChIInChI=1S/C27H31ClN8O2/c1-34(2)20-8-6-5-7-18(20)30-26-24-17(28)13-29-25(24)32-27(33-26)31-19-11-23-21(12-22(19)37-4)36-10-9-35(3)14-16(36)15-38-23/h5-8,11-13,16H,9-10,14-15H2,1-4H3,(H3,29,30,31,32,33)
InChIKeyZJGUTFHOHGJLOG-UHFFFAOYSA-N
XLogP4.69
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.05
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-[(4aR)-3-cyclopropyl-9-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164550608
2-N-[(6aS,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164550658
2-[[(6aR,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]amino]-4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 164550671
N-[2-[[2-[[(4aS)-9-methoxy-3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 164550586
N-dimethylphosphanyl-N-[2-[[5-methyl-2-[(3-propan-2-yl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]hydroxylamine
CID 167134216
2-N-[(4aR)-3-cyclopropyl-9-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 164550615
N-[2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(propan-2-ylamino)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 155414950
2-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 168870238
5-chloro-2-N-[2-methoxy-4-[4-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014715
5-chloro-2-N-(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 178043944
4-N-[2-(dimethylamino)phenyl]-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-5-methylpyrimidine-2,4-diamine
CID 142365952
1-[4-[4-[[5-chloro-4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-hydroxy-1,4-azaphosphinan-4-ium-1-yl]ethanone
CID 155287298

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 167134366) is 5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1nc(Nc3ccccc3N(C)C)c3c(Cl)c[nH]c3n1)OCC1CN(C)CCN21.
What is the InChIKey of 5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is ZJGUTFHOHGJLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8O2/c1-34(2)20-8-6-5-7-18(20)30-26-24-17(28)13-29-25(24)32-27(33-26)31-19-11-23-21(12-22(19)37-4)36-10-9-35(3)14-16(36)15-38-23/h5-8,11-13,16H,9-10,14-15H2,1-4H3,(H3,29,30,31,32,33).
What are the key properties of 5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 535.05 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 167134366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).