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

C29H33ClN7O3P — CID 164771626

IUPAC1-[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
SMILESC=CC(=O)N1CC(N2CCN3c4ccc(Nc5ncc(Cl)c(Nc6ccccc6P(C)(C)=O)n5)cc4OC[C@@H]3C2)C1
InChIInChI=1S/C29H33ClN7O3P/c1-4-27(38)36-15-20(16-36)35-11-12-37-21(17-35)18-40-25-13-19(9-10-24(25)37)32-29-31-14-22(30)28(34-29)33-23-7-5-6-8-26(23)41(2,3)39/h4-10,13-14,20-21H,1,11-12,15-18H2,2-3H3,(H2,31,32,33,34)/t21-/m0/s1
InChIKeyHSUDSZBSNZBAEW-NRFANRHFSA-N
MW594.06 g/mol
LogP4.14
Rot. Bonds7

About 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

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 (PubChem CID 164771626) has the molecular formula C29H33ClN7O3P and a molecular weight of 594.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID164771626
Molecular FormulaC29H33ClN7O3P
Molecular Weight594.06 g/mol
Exact Mass593.21
IUPAC Name1-[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
SMILESC=CC(=O)N1CC(N2CCN3c4ccc(Nc5ncc(Cl)c(Nc6ccccc6P(C)(C)=O)n5)cc4OC[C@@H]3C2)C1
InChIInChI=1S/C29H33ClN7O3P/c1-4-27(38)36-15-20(16-36)35-11-12-37-21(17-35)18-40-25-13-19(9-10-24(25)37)32-29-31-14-22(30)28(34-29)33-23-7-5-6-8-26(23)41(2,3)39/h4-10,13-14,20-21H,1,11-12,15-18H2,2-3H3,(H2,31,32,33,34)/t21-/m0/s1
InChIKeyHSUDSZBSNZBAEW-NRFANRHFSA-N
XLogP4.14
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.06
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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-[(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-[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
(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
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
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
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 175205734
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
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 175205729

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CC(N2CCN3c4ccc(Nc5ncc(Cl)c(Nc6ccccc6P(C)(C)=O)n5)cc4OC[C@@H]3C2)C1.
What is the InChIKey of 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?
The InChIKey is HSUDSZBSNZBAEW-NRFANRHFSA-N. The full InChI is InChI=1S/C29H33ClN7O3P/c1-4-27(38)36-15-20(16-36)35-11-12-37-21(17-35)18-40-25-13-19(9-10-24(25)37)32-29-31-14-22(30)28(34-29)33-23-7-5-6-8-26(23)41(2,3)39/h4-10,13-14,20-21H,1,11-12,15-18H2,2-3H3,(H2,31,32,33,34)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 594.06 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164771626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).