N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-2-phenylacetamide

C26H23Cl2N5O — CID 71602460

IUPACN-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-2-phenylacetamide
SMILESCc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)Cc2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C26H23Cl2N5O/c1-17-24(28)26(33-25(31-17)21-13-12-20(27)15-29-21)30-16-22(19-10-6-3-7-11-19)32-23(34)14-18-8-4-2-5-9-18/h2-13,15,22H,14,16H2,1H3,(H,32,34)(H,30,31,33)/t22-/m0/s1
InChIKeyBIUBUFSWUJIKQR-QFIPXVFZSA-N
MW492.41 g/mol
LogP5.67
Rot. Bonds8

About N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-2-phenylacetamide

N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-2-phenylacetamide (PubChem CID 71602460) has the molecular formula C26H23Cl2N5O and a molecular weight of 492.41 g/mol. Its IUPAC name is N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-2-phenylacetamide
PubChem CID71602460
Molecular FormulaC26H23Cl2N5O
Molecular Weight492.41 g/mol
Exact Mass491.13
IUPAC NameN-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-2-phenylacetamide
SMILESCc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)Cc2ccccc2)c2ccccc2)c1Cl
InChIInChI=1S/C26H23Cl2N5O/c1-17-24(28)26(33-25(31-17)21-13-12-20(27)15-29-21)30-16-22(19-10-6-3-7-11-19)32-23(34)14-18-8-4-2-5-9-18/h2-13,15,22H,14,16H2,1H3,(H,32,34)(H,30,31,33)/t22-/m0/s1
InChIKeyBIUBUFSWUJIKQR-QFIPXVFZSA-N
XLogP5.67
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-2-phenylacetamide?
The IUPAC name of N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-2-phenylacetamide (CID 71602460) is N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-2-phenylacetamide.
What is the SMILES notation for N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-2-phenylacetamide?
The canonical SMILES for N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-2-phenylacetamide is Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)Cc2ccccc2)c2ccccc2)c1Cl.
What is the InChIKey of N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-2-phenylacetamide?
The InChIKey is BIUBUFSWUJIKQR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23Cl2N5O/c1-17-24(28)26(33-25(31-17)21-13-12-20(27)15-29-21)30-16-22(19-10-6-3-7-11-19)32-23(34)14-18-8-4-2-5-9-18/h2-13,15,22H,14,16H2,1H3,(H,32,34)(H,30,31,33)/t22-/m0/s1.
What are the key properties of N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-2-phenylacetamide?
N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-2-phenylacetamide has a molecular weight of 492.41 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-2-phenylacetamide is sourced from PubChem (CID 71602460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).