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

C29H34ClFN5O2P — CID 166872625

IUPAC5-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
SMILESCP(C)(=O)c1cc(F)ccc1Nc1nc(Nc2ccc3c(c2)CC[C@H](N2C4CCC2COC4)CC3)ncc1Cl
InChIInChI=1S/C29H34ClFN5O2P/c1-39(2,37)27-14-20(31)6-12-26(27)34-28-25(30)15-32-29(35-28)33-21-7-3-18-4-8-22(9-5-19(18)13-21)36-23-10-11-24(36)17-38-16-23/h3,6-7,12-15,22-24H,4-5,8-11,16-17H2,1-2H3,(H2,32,33,34,35)/t22-,23?,24?/m1/s1
InChIKeyDZRZDVLLKVQFAT-ZKMFCFPVSA-N
MW570.05 g/mol
LogP6.11
Rot. Bonds6

About 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

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 (PubChem CID 166872625) has the molecular formula C29H34ClFN5O2P and a molecular weight of 570.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID166872625
Molecular FormulaC29H34ClFN5O2P
Molecular Weight570.05 g/mol
Exact Mass569.21
IUPAC Name5-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
SMILESCP(C)(=O)c1cc(F)ccc1Nc1nc(Nc2ccc3c(c2)CC[C@H](N2C4CCC2COC4)CC3)ncc1Cl
InChIInChI=1S/C29H34ClFN5O2P/c1-39(2,37)27-14-20(31)6-12-26(27)34-28-25(30)15-32-29(35-28)33-21-7-3-18-4-8-22(9-5-19(18)13-21)36-23-10-11-24(36)17-38-16-23/h3,6-7,12-15,22-24H,4-5,8-11,16-17H2,1-2H3,(H2,32,33,34,35)/t22-,23?,24?/m1/s1
InChIKeyDZRZDVLLKVQFAT-ZKMFCFPVSA-N
XLogP6.11
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.05
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CP(C)(=O)c1cc(F)ccc1Nc1nc(Nc2ccc3c(c2)CC[C@H](N2C4CCC2COC4)CC3)ncc1Cl.
What is the InChIKey of 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?
The InChIKey is DZRZDVLLKVQFAT-ZKMFCFPVSA-N. The full InChI is InChI=1S/C29H34ClFN5O2P/c1-39(2,37)27-14-20(31)6-12-26(27)34-28-25(30)15-32-29(35-28)33-21-7-3-18-4-8-22(9-5-19(18)13-21)36-23-10-11-24(36)17-38-16-23/h3,6-7,12-15,22-24H,4-5,8-11,16-17H2,1-2H3,(H2,32,33,34,35)/t22-,23?,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 570.05 g/mol, XLogP of 6.11, 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-(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 is sourced from PubChem (CID 166872625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).