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

C30H39ClN5OP — CID 170014655

About 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

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 (PubChem CID 170014655) has the molecular formula C30H39ClN5OP and a molecular weight of 552.10 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170014655
• Molecular Formula: C30H39ClN5OP
• Molecular Weight: 552.10 g/mol
• Exact Mass: 551.26
• IUPAC Name: 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
• SMILES: Cc1ccc(Nc2nc(Nc3ccc4c(c3)CC[C@@H](CCC3CC(N)C3)CC4)ncc2Cl)c(P(C)(C)=O)c1
• InChI: InChI=1S/C30H39ClN5OP/c1-19-4-13-27(28(14-19)38(2,3)37)35-29-26(31)18-33-30(36-29)34-25-12-11-22-9-7-20(8-10-23(22)17-25)5-6-21-15-24(32)16-21/h4,11-14,17-18,20-21,24H,5-10,15-16,32H2,1-3H3,(H2,33,34,35,36)/t20-,21?,24?/m0/s1
• InChIKey: UUAVHSKBRGLVKA-MFMCRYCZSA-N
• XLogP: 7.19
• TPSA: 92.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.10
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(Nc2nc(Nc3ccc4c(c3)CC[C@@H](CCC3CC(N)C3)CC4)ncc2Cl)c(P(C)(C)=O)c1.

What is the InChIKey of 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?

The InChIKey is UUAVHSKBRGLVKA-MFMCRYCZSA-N. The full InChI is InChI=1S/C30H39ClN5OP/c1-19-4-13-27(28(14-19)38(2,3)37)35-29-26(31)18-33-30(36-29)34-25-12-11-22-9-7-20(8-10-23(22)17-25)5-6-21-15-24(32)16-21/h4,11-14,17-18,20-21,24H,5-10,15-16,32H2,1-3H3,(H2,33,34,35,36)/t20-,21?,24?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 552.10 g/mol, XLogP of 7.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170014655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).