(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

About (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

(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 (PubChem CID 168846981) has the molecular formula C29H34ClN6OP and a molecular weight of 549.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	168846981
Molecular Formula	C29H34ClN6OP
Molecular Weight	549.06 g/mol
Exact Mass	548.22
IUPAC Name	(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
SMILES	Cc1ccc(Nc2nc(Nc3ccc4c(c3)CC[C@@H](N3CC[C@@H](C#N)C3)CC4)ncc2Cl)c(P(C)(C)=O)c1
InChI	InChI=1S/C29H34ClN6OP/c1-19-4-11-26(27(14-19)38(2,3)37)34-28-25(30)17-32-29(35-28)33-23-8-5-21-6-9-24(10-7-22(21)15-23)36-13-12-20(16-31)18-36/h4-5,8,11,14-15,17,20,24H,6-7,9-10,12-13,18H2,1-3H3,(H2,32,33,34,35)/t20-,24-/m0/s1
InChIKey	UCFABJJGRXGHAW-RDPSFJRHSA-N
XLogP	6.27
TPSA	93.94 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.06
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1ccc(Nc2nc(Nc3ccc4c(c3)CC[C@@H](N3CC[C@@H](C#N)C3)CC4)ncc2Cl)c(P(C)(C)=O)c1.

What is the InChIKey of (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?

The InChIKey is UCFABJJGRXGHAW-RDPSFJRHSA-N. The full InChI is InChI=1S/C29H34ClN6OP/c1-19-4-11-26(27(14-19)38(2,3)37)34-28-25(30)17-32-29(35-28)33-23-8-5-21-6-9-24(10-7-22(21)15-23)36-13-12-20(16-31)18-36/h4-5,8,11,14-15,17,20,24H,6-7,9-10,12-13,18H2,1-3H3,(H2,32,33,34,35)/t20-,24-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 549.06 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 168846981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).