2-N-[(4aR)-3-(1-ethylpiperidin-4-yl)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C32H40FN8O2P — CID 164550567

IUPAC2-N-[(4aR)-3-(1-ethylpiperidin-4-yl)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCCN1CCC(N2CCN3c4c(F)cc(Nc5nc(Nc6ccccc6P(C)(C)=O)c6cc[nH]c6n5)cc4OC[C@H]3C2)CC1
InChIInChI=1S/C32H40FN8O2P/c1-4-39-13-10-22(11-14-39)40-15-16-41-23(19-40)20-43-27-18-21(17-25(33)29(27)41)35-32-37-30-24(9-12-34-30)31(38-32)36-26-7-5-6-8-28(26)44(2,3)42/h5-9,12,17-18,22-23H,4,10-11,13-16,19-20H2,1-3H3,(H3,34,35,36,37,38)/t23-/m1/s1
InChIKeyIKHLNQQNVKIEBI-HSZRJFAPSA-N
MW618.70 g/mol
LogP5.20
Rot. Bonds7

About 2-N-[(4aR)-3-(1-ethylpiperidin-4-yl)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[(4aR)-3-(1-ethylpiperidin-4-yl)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 164550567) has the molecular formula C32H40FN8O2P and a molecular weight of 618.70 g/mol. Its IUPAC name is 2-N-[(4aR)-3-(1-ethylpiperidin-4-yl)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4aR)-3-(1-ethylpiperidin-4-yl)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID164550567
Molecular FormulaC32H40FN8O2P
Molecular Weight618.70 g/mol
Exact Mass618.30
IUPAC Name2-N-[(4aR)-3-(1-ethylpiperidin-4-yl)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCCN1CCC(N2CCN3c4c(F)cc(Nc5nc(Nc6ccccc6P(C)(C)=O)c6cc[nH]c6n5)cc4OC[C@H]3C2)CC1
InChIInChI=1S/C32H40FN8O2P/c1-4-39-13-10-22(11-14-39)40-15-16-41-23(19-40)20-43-27-18-21(17-25(33)29(27)41)35-32-37-30-24(9-12-34-30)31(38-32)36-26-7-5-6-8-28(26)44(2,3)42/h5-9,12,17-18,22-23H,4,10-11,13-16,19-20H2,1-3H3,(H3,34,35,36,37,38)/t23-/m1/s1
InChIKeyIKHLNQQNVKIEBI-HSZRJFAPSA-N
XLogP5.20
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-N-[(4aR)-3-(1-ethylpiperidin-4-yl)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]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
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
4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluoro-N-piperidin-4-ylbenzamide
CID 155538008
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
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
4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 155524460
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
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-[(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
4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 149277371
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
1-[[[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-propan-2-yloxyphenyl]piperidin-4-yl]-methylamino]methyl]cyclopentan-1-ol
CID 149277357

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4aR)-3-(1-ethylpiperidin-4-yl)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(4aR)-3-(1-ethylpiperidin-4-yl)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 164550567) is 2-N-[(4aR)-3-(1-ethylpiperidin-4-yl)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(4aR)-3-(1-ethylpiperidin-4-yl)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(4aR)-3-(1-ethylpiperidin-4-yl)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CCN1CCC(N2CCN3c4c(F)cc(Nc5nc(Nc6ccccc6P(C)(C)=O)c6cc[nH]c6n5)cc4OC[C@H]3C2)CC1.
What is the InChIKey of 2-N-[(4aR)-3-(1-ethylpiperidin-4-yl)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is IKHLNQQNVKIEBI-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H40FN8O2P/c1-4-39-13-10-22(11-14-39)40-15-16-41-23(19-40)20-43-27-18-21(17-25(33)29(27)41)35-32-37-30-24(9-12-34-30)31(38-32)36-26-7-5-6-8-28(26)44(2,3)42/h5-9,12,17-18,22-23H,4,10-11,13-16,19-20H2,1-3H3,(H3,34,35,36,37,38)/t23-/m1/s1.
What are the key properties of 2-N-[(4aR)-3-(1-ethylpiperidin-4-yl)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[(4aR)-3-(1-ethylpiperidin-4-yl)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 618.70 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4aR)-3-(1-ethylpiperidin-4-yl)-10-fluoro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 164550567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).