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

About 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

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 (PubChem CID 170014560) has the molecular formula C30H38ClFN5OP and a molecular weight of 570.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	170014560
Molecular Formula	C30H38ClFN5OP
Molecular Weight	570.09 g/mol
Exact Mass	569.25
IUPAC Name	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
SMILES	CP(C)(=O)c1cc(F)ccc1Nc1nc(Nc2ccc3c(c2)CC[C@@H](CCCC2(CN)CC2)CC3)ncc1Cl
InChI	InChI=1S/C30H38ClFN5OP/c1-39(2,38)27-17-23(32)10-12-26(27)36-28-25(31)18-34-29(37-28)35-24-11-9-21-7-5-20(6-8-22(21)16-24)4-3-13-30(19-33)14-15-30/h9-12,16-18,20H,3-8,13-15,19,33H2,1-2H3,(H2,34,35,36,37)/t20-/m0/s1
InChIKey	VTGPXOSJCBALDW-FQEVSTJZSA-N
XLogP	7.41
TPSA	92.93 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.09
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CP(C)(=O)c1cc(F)ccc1Nc1nc(Nc2ccc3c(c2)CC[C@@H](CCCC2(CN)CC2)CC3)ncc1Cl.

What is the InChIKey of 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?

The InChIKey is VTGPXOSJCBALDW-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H38ClFN5OP/c1-39(2,38)27-17-23(32)10-12-26(27)36-28-25(31)18-34-29(37-28)35-24-11-9-21-7-5-20(6-8-22(21)16-24)4-3-13-30(19-33)14-15-30/h9-12,16-18,20H,3-8,13-15,19,33H2,1-2H3,(H2,34,35,36,37)/t20-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 570.09 g/mol, XLogP of 7.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170014560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).