2-N-[(7S)-7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(4-cyclopropyloxy-2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C31H37ClN5O2P — CID 168846947

IUPAC2-N-[(7S)-7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(4-cyclopropyloxy-2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1cc(OC2CC2)ccc1Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CC4CC2C4)CC3)ncc1Cl
InChIInChI=1S/C31H37ClN5O2P/c1-40(2,38)29-16-26(39-25-9-10-25)11-12-28(29)35-30-27(32)17-33-31(36-30)34-22-6-3-20-4-7-23(8-5-21(20)15-22)37-18-19-13-24(37)14-19/h3,6,11-12,15-17,19,23-25H,4-5,7-10,13-14,18H2,1-2H3,(H2,33,34,35,36)/t19?,23-,24?/m0/s1
InChIKeyOUXYEXKERRBZSR-JWLIYLPMSA-N
MW578.10 g/mol
LogP6.75
Rot. Bonds8

About 2-N-[(7S)-7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(4-cyclopropyloxy-2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

2-N-[(7S)-7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(4-cyclopropyloxy-2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 168846947) has the molecular formula C31H37ClN5O2P and a molecular weight of 578.10 g/mol. Its IUPAC name is 2-N-[(7S)-7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(4-cyclopropyloxy-2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(7S)-7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(4-cyclopropyloxy-2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID168846947
Molecular FormulaC31H37ClN5O2P
Molecular Weight578.10 g/mol
Exact Mass577.24
IUPAC Name2-N-[(7S)-7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(4-cyclopropyloxy-2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1cc(OC2CC2)ccc1Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CC4CC2C4)CC3)ncc1Cl
InChIInChI=1S/C31H37ClN5O2P/c1-40(2,38)29-16-26(39-25-9-10-25)11-12-28(29)35-30-27(32)17-33-31(36-30)34-22-6-3-20-4-7-23(8-5-21(20)15-22)37-18-19-13-24(37)14-19/h3,6,11-12,15-17,19,23-25H,4-5,7-10,13-14,18H2,1-2H3,(H2,33,34,35,36)/t19?,23-,24?/m0/s1
InChIKeyOUXYEXKERRBZSR-JWLIYLPMSA-N
XLogP6.75
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.10
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-N-[(7S)-7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(4-cyclopropyloxy-2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-N-[7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-[4-(difluoromethoxy)-2-dimethylphosphorylphenyl]pyrimidine-2,4-diamine
CID 166872943
5-chloro-4-N-(4-chloro-2-dimethylphosphorylphenyl)-2-N-[7-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine
CID 166872515
2-N-[7-(3-azabicyclo[3.1.0]hexan-3-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-fluorophenyl)pyrimidine-2,4-diamine
CID 166872273
5-chloro-4-N-(2-dimethylphosphoryl-4-fluorophenyl)-2-N-[(7R)-7-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyrimidine-2,4-diamine
CID 166872625
5-chloro-4-N-(4-dimethylphosphoryl-6-methyl-3-pyridinyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
CID 166872607
(3R)-1-[(7S)-3-[[5-chloro-4-(2-dimethylphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]pyrrolidine-3-carbonitrile
CID 168846981
2-N-[(7S)-7-[2-(3-aminocyclobutyl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)pyrimidine-2,4-diamine
CID 170014655
5-chloro-4-N-(2-dimethylphosphoryl-4-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
CID 166872930
5-chloro-4-N-(2-dimethylphosphoryl-4-fluoro-3-methoxyphenyl)-2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
CID 166872955
2-N-[(7S)-7-[3-[1-(aminomethyl)cyclopropyl]propyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(2-dimethylphosphoryl-4-fluorophenyl)pyrimidine-2,4-diamine
CID 170014560
5-chloro-4-N-(2-dimethylphosphoryl-4-fluoro-3-methylphenyl)-2-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
CID 166872181
2-[[5-chloro-2-[(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872579

Frequently Asked Questions

What is the IUPAC name of 2-N-[(7S)-7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(4-cyclopropyloxy-2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(7S)-7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(4-cyclopropyloxy-2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 168846947) is 2-N-[(7S)-7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(4-cyclopropyloxy-2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(7S)-7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(4-cyclopropyloxy-2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(7S)-7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(4-cyclopropyloxy-2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CP(C)(=O)c1cc(OC2CC2)ccc1Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CC4CC2C4)CC3)ncc1Cl.
What is the InChIKey of 2-N-[(7S)-7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(4-cyclopropyloxy-2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is OUXYEXKERRBZSR-JWLIYLPMSA-N. The full InChI is InChI=1S/C31H37ClN5O2P/c1-40(2,38)29-16-26(39-25-9-10-25)11-12-28(29)35-30-27(32)17-33-31(36-30)34-22-6-3-20-4-7-23(8-5-21(20)15-22)37-18-19-13-24(37)14-19/h3,6,11-12,15-17,19,23-25H,4-5,7-10,13-14,18H2,1-2H3,(H2,33,34,35,36)/t19?,23-,24?/m0/s1.
What are the key properties of 2-N-[(7S)-7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(4-cyclopropyloxy-2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
2-N-[(7S)-7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(4-cyclopropyloxy-2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 578.10 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(7S)-7-(2-azabicyclo[2.1.1]hexan-2-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-5-chloro-4-N-(4-cyclopropyloxy-2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 168846947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).