1-[(4aR)-10-chloro-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]prop-2-en-1-one

C26H27Cl2N6O3P — CID 164771577

IUPAC1-[(4aR)-10-chloro-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2c3c(Cl)cc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3OC[C@H]2C1
InChIInChI=1S/C26H27Cl2N6O3P/c1-4-23(35)33-9-10-34-17(14-33)15-37-21-12-16(11-18(27)24(21)34)30-26-29-13-19(28)25(32-26)31-20-7-5-6-8-22(20)38(2,3)36/h4-8,11-13,17H,1,9-10,14-15H2,2-3H3,(H2,29,30,31,32)/t17-/m1/s1
InChIKeyJYFAZPKEKBBBKN-QGZVFWFLSA-N
MW573.42 g/mol
LogP5.11
Rot. Bonds6

About 1-[(4aR)-10-chloro-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]prop-2-en-1-one

1-[(4aR)-10-chloro-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]prop-2-en-1-one (PubChem CID 164771577) has the molecular formula C26H27Cl2N6O3P and a molecular weight of 573.42 g/mol. Its IUPAC name is 1-[(4aR)-10-chloro-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4aR)-10-chloro-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]prop-2-en-1-one
PubChem CID164771577
Molecular FormulaC26H27Cl2N6O3P
Molecular Weight573.42 g/mol
Exact Mass572.13
IUPAC Name1-[(4aR)-10-chloro-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2c3c(Cl)cc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3OC[C@H]2C1
InChIInChI=1S/C26H27Cl2N6O3P/c1-4-23(35)33-9-10-34-17(14-33)15-37-21-12-16(11-18(27)24(21)34)30-26-29-13-19(28)25(32-26)31-20-7-5-6-8-22(20)38(2,3)36/h4-8,11-13,17H,1,9-10,14-15H2,2-3H3,(H2,29,30,31,32)/t17-/m1/s1
InChIKeyJYFAZPKEKBBBKN-QGZVFWFLSA-N
XLogP5.11
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.42
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(4aR)-10-chloro-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[(4aS)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]azetidin-1-yl]prop-2-en-1-one
CID 164771626
1-[4-[(4aR)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-10-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]piperidin-1-yl]prop-2-yn-1-one
CID 164771588
2-N-[(4aS)-10-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155139808
2-N-[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155140105
2-N-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 164771628
2-N-[(4aS)-3-[2-(dimethylamino)ethyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 164771543
2-N-[(4aR)-3-(2,2,2-trifluoroethyl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155140071
N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-(oxetan-3-yloxy)phenyl]prop-2-enamide
CID 90066263
(E)-1-[8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,5-dihydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]-4-(dimethylamino)but-2-en-1-one
CID 155694965
5-chloro-2-N-cyclopentyl-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 71006827
2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155005239
2-N-[(4aS)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;(4aS)-8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;tert-butyl (4aS)-8-amino-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (4aS)-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane;methanol;2-methoxyethanol;sulfane
CID 165006684

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR)-10-chloro-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4aR)-10-chloro-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]prop-2-en-1-one (CID 164771577) is 1-[(4aR)-10-chloro-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4aR)-10-chloro-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4aR)-10-chloro-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]prop-2-en-1-one is C=CC(=O)N1CCN2c3c(Cl)cc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3OC[C@H]2C1.
What is the InChIKey of 1-[(4aR)-10-chloro-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]prop-2-en-1-one?
The InChIKey is JYFAZPKEKBBBKN-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H27Cl2N6O3P/c1-4-23(35)33-9-10-34-17(14-33)15-37-21-12-16(11-18(27)24(21)34)30-26-29-13-19(28)25(32-26)31-20-7-5-6-8-22(20)38(2,3)36/h4-8,11-13,17H,1,9-10,14-15H2,2-3H3,(H2,29,30,31,32)/t17-/m1/s1.
What are the key properties of 1-[(4aR)-10-chloro-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]prop-2-en-1-one?
1-[(4aR)-10-chloro-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]prop-2-en-1-one has a molecular weight of 573.42 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR)-10-chloro-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 164771577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).