1-[[4-(dimethylamino)-1-methyl-4-phenylcyclohexyl]methyl]-3-phosphanyl-1-(1H-pyrrolo[2,3-c]pyridin-4-yl)urea

C24H32N5OP — CID 170238476

IUPAC1-[[4-(dimethylamino)-1-methyl-4-phenylcyclohexyl]methyl]-3-phosphanyl-1-(1H-pyrrolo[2,3-c]pyridin-4-yl)urea
SMILESCN(C)C1(c2ccccc2)CCC(C)(CN(C(=O)NP)c2cncc3[nH]ccc23)CC1
InChIInChI=1S/C24H32N5OP/c1-23(10-12-24(13-11-23,28(2)3)18-7-5-4-6-8-18)17-29(22(30)27-31)21-16-25-15-20-19(21)9-14-26-20/h4-9,14-16,26H,10-13,17,31H2,1-3H3,(H,27,30)
InChIKeyDQBWHNJNNKWJIS-UHFFFAOYSA-N
MW437.53 g/mol
LogP4.91
Rot. Bonds5

About 1-[[4-(dimethylamino)-1-methyl-4-phenylcyclohexyl]methyl]-3-phosphanyl-1-(1H-pyrrolo[2,3-c]pyridin-4-yl)urea

1-[[4-(dimethylamino)-1-methyl-4-phenylcyclohexyl]methyl]-3-phosphanyl-1-(1H-pyrrolo[2,3-c]pyridin-4-yl)urea (PubChem CID 170238476) has the molecular formula C24H32N5OP and a molecular weight of 437.53 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-1-methyl-4-phenylcyclohexyl]methyl]-3-phosphanyl-1-(1H-pyrrolo[2,3-c]pyridin-4-yl)urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-1-methyl-4-phenylcyclohexyl]methyl]-3-phosphanyl-1-(1H-pyrrolo[2,3-c]pyridin-4-yl)urea
PubChem CID170238476
Molecular FormulaC24H32N5OP
Molecular Weight437.53 g/mol
Exact Mass437.23
IUPAC Name1-[[4-(dimethylamino)-1-methyl-4-phenylcyclohexyl]methyl]-3-phosphanyl-1-(1H-pyrrolo[2,3-c]pyridin-4-yl)urea
SMILESCN(C)C1(c2ccccc2)CCC(C)(CN(C(=O)NP)c2cncc3[nH]ccc23)CC1
InChIInChI=1S/C24H32N5OP/c1-23(10-12-24(13-11-23,28(2)3)18-7-5-4-6-8-18)17-29(22(30)27-31)21-16-25-15-20-19(21)9-14-26-20/h4-9,14-16,26H,10-13,17,31H2,1-3H3,(H,27,30)
InChIKeyDQBWHNJNNKWJIS-UHFFFAOYSA-N
XLogP4.91
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-1-methyl-4-phenylcyclohexyl]methyl]-3-phosphanyl-1-(1H-pyrrolo[2,3-c]pyridin-4-yl)urea?
The IUPAC name of 1-[[4-(dimethylamino)-1-methyl-4-phenylcyclohexyl]methyl]-3-phosphanyl-1-(1H-pyrrolo[2,3-c]pyridin-4-yl)urea (CID 170238476) is 1-[[4-(dimethylamino)-1-methyl-4-phenylcyclohexyl]methyl]-3-phosphanyl-1-(1H-pyrrolo[2,3-c]pyridin-4-yl)urea.
What is the SMILES notation for 1-[[4-(dimethylamino)-1-methyl-4-phenylcyclohexyl]methyl]-3-phosphanyl-1-(1H-pyrrolo[2,3-c]pyridin-4-yl)urea?
The canonical SMILES for 1-[[4-(dimethylamino)-1-methyl-4-phenylcyclohexyl]methyl]-3-phosphanyl-1-(1H-pyrrolo[2,3-c]pyridin-4-yl)urea is CN(C)C1(c2ccccc2)CCC(C)(CN(C(=O)NP)c2cncc3[nH]ccc23)CC1.
What is the InChIKey of 1-[[4-(dimethylamino)-1-methyl-4-phenylcyclohexyl]methyl]-3-phosphanyl-1-(1H-pyrrolo[2,3-c]pyridin-4-yl)urea?
The InChIKey is DQBWHNJNNKWJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N5OP/c1-23(10-12-24(13-11-23,28(2)3)18-7-5-4-6-8-18)17-29(22(30)27-31)21-16-25-15-20-19(21)9-14-26-20/h4-9,14-16,26H,10-13,17,31H2,1-3H3,(H,27,30).
What are the key properties of 1-[[4-(dimethylamino)-1-methyl-4-phenylcyclohexyl]methyl]-3-phosphanyl-1-(1H-pyrrolo[2,3-c]pyridin-4-yl)urea?
1-[[4-(dimethylamino)-1-methyl-4-phenylcyclohexyl]methyl]-3-phosphanyl-1-(1H-pyrrolo[2,3-c]pyridin-4-yl)urea has a molecular weight of 437.53 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-1-methyl-4-phenylcyclohexyl]methyl]-3-phosphanyl-1-(1H-pyrrolo[2,3-c]pyridin-4-yl)urea is sourced from PubChem (CID 170238476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).