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

C24H28ClN6O2P — CID 155139808

IUPAC2-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
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)cc2c1N1CCNC[C@H]1CO2
InChIInChI=1S/C24H28ClN6O2P/c1-15-10-16(11-20-22(15)31-9-8-26-12-17(31)14-33-20)28-24-27-13-18(25)23(30-24)29-19-6-4-5-7-21(19)34(2,3)32/h4-7,10-11,13,17,26H,8-9,12,14H2,1-3H3,(H2,27,28,29,30)/t17-/m0/s1
InChIKeyVUVJJVDCCCNAGQ-KRWDZBQOSA-N
MW498.96 g/mol
LogP4.34
Rot. Bonds5

About 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

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 (PubChem CID 155139808) has the molecular formula C24H28ClN6O2P and a molecular weight of 498.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID155139808
Molecular FormulaC24H28ClN6O2P
Molecular Weight498.96 g/mol
Exact Mass498.17
IUPAC Name2-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
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)cc2c1N1CCNC[C@H]1CO2
InChIInChI=1S/C24H28ClN6O2P/c1-15-10-16(11-20-22(15)31-9-8-26-12-17(31)14-33-20)28-24-27-13-18(25)23(30-24)29-19-6-4-5-7-21(19)34(2,3)32/h4-7,10-11,13,17,26H,8-9,12,14H2,1-3H3,(H2,27,28,29,30)/t17-/m0/s1
InChIKeyVUVJJVDCCCNAGQ-KRWDZBQOSA-N
XLogP4.34
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.96
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-[(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-[(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
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
2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 157328006
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
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)cc2c1N1CCNC[C@H]1CO2.
What is the InChIKey of 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?
The InChIKey is VUVJJVDCCCNAGQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28ClN6O2P/c1-15-10-16(11-20-22(15)31-9-8-26-12-17(31)14-33-20)28-24-27-13-18(25)23(30-24)29-19-6-4-5-7-21(19)34(2,3)32/h4-7,10-11,13,17,26H,8-9,12,14H2,1-3H3,(H2,27,28,29,30)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 498.96 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155139808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).