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

C28H32Cl2N5O2P — CID 166872515

IUPAC5-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
SMILESCP(C)(=O)c1cc(Cl)ccc1Nc1nc(Nc2ccc3c(c2)CCC(N2C[C@H]4C[C@@H]2CO4)CC3)ncc1Cl
InChIInChI=1S/C28H32Cl2N5O2P/c1-38(2,36)26-12-19(29)6-10-25(26)33-27-24(30)14-31-28(34-27)32-20-7-3-17-4-8-21(9-5-18(17)11-20)35-15-23-13-22(35)16-37-23/h3,6-7,10-12,14,21-23H,4-5,8-9,13,15-16H2,1-2H3,(H2,31,32,33,34)/t21?,22-,23-/m1/s1
InChIKeyQVELQJAQCRQAMJ-XMCWYHTOSA-N
MW572.48 g/mol
LogP6.24
Rot. Bonds6

About 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

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 (PubChem CID 166872515) has the molecular formula C28H32Cl2N5O2P and a molecular weight of 572.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID166872515
Molecular FormulaC28H32Cl2N5O2P
Molecular Weight572.48 g/mol
Exact Mass571.17
IUPAC Name5-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
SMILESCP(C)(=O)c1cc(Cl)ccc1Nc1nc(Nc2ccc3c(c2)CCC(N2C[C@H]4C[C@@H]2CO4)CC3)ncc1Cl
InChIInChI=1S/C28H32Cl2N5O2P/c1-38(2,36)26-12-19(29)6-10-25(26)33-27-24(30)14-31-28(34-27)32-20-7-3-17-4-8-21(9-5-18(17)11-20)35-15-23-13-22(35)16-37-23/h3,6-7,10-12,14,21-23H,4-5,8-9,13,15-16H2,1-2H3,(H2,31,32,33,34)/t21?,22-,23-/m1/s1
InChIKeyQVELQJAQCRQAMJ-XMCWYHTOSA-N
XLogP6.24
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.48
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CP(C)(=O)c1cc(Cl)ccc1Nc1nc(Nc2ccc3c(c2)CCC(N2C[C@H]4C[C@@H]2CO4)CC3)ncc1Cl.
What is the InChIKey of 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?
The InChIKey is QVELQJAQCRQAMJ-XMCWYHTOSA-N. The full InChI is InChI=1S/C28H32Cl2N5O2P/c1-38(2,36)26-12-19(29)6-10-25(26)33-27-24(30)14-31-28(34-27)32-20-7-3-17-4-8-21(9-5-18(17)11-20)35-15-23-13-22(35)16-37-23/h3,6-7,10-12,14,21-23H,4-5,8-9,13,15-16H2,1-2H3,(H2,31,32,33,34)/t21?,22-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 572.48 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166872515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).