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

C26H31Cl2N7O — CID 71603236

IUPACN-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide
SMILESCc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIInChI=1S/C26H31Cl2N7O/c1-18-24(28)26(34-25(32-18)21-10-9-20(27)16-30-21)31-17-22(19-6-3-2-4-7-19)33-23(36)8-5-13-35-14-11-29-12-15-35/h2-4,6-7,9-10,16,22,29H,5,8,11-15,17H2,1H3,(H,33,36)(H,31,32,34)/t22-/m0/s1
InChIKeyJGXOZNCHCVPPRF-QFIPXVFZSA-N
MW528.49 g/mol
LogP4.11
Rot. Bonds10

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

N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide (PubChem CID 71603236) has the molecular formula C26H31Cl2N7O and a molecular weight of 528.49 g/mol. Its IUPAC name is N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide.

Molecular Properties

Compound NameN-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide
PubChem CID71603236
Molecular FormulaC26H31Cl2N7O
Molecular Weight528.49 g/mol
Exact Mass527.20
IUPAC NameN-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide
SMILESCc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl
InChIInChI=1S/C26H31Cl2N7O/c1-18-24(28)26(34-25(32-18)21-10-9-20(27)16-30-21)31-17-22(19-6-3-2-4-7-19)33-23(36)8-5-13-35-14-11-29-12-15-35/h2-4,6-7,9-10,16,22,29H,5,8,11-15,17H2,1H3,(H,33,36)(H,31,32,34)/t22-/m0/s1
InChIKeyJGXOZNCHCVPPRF-QFIPXVFZSA-N
XLogP4.11
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.49
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-4-piperazin-1-ylbutanamide?
The IUPAC name of N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide (CID 71603236) is N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide.
What is the SMILES notation for N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide?
The canonical SMILES for N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide is Cc1nc(-c2ccc(Cl)cn2)nc(NC[C@H](NC(=O)CCCN2CCNCC2)c2ccccc2)c1Cl.
What is the InChIKey of N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide?
The InChIKey is JGXOZNCHCVPPRF-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31Cl2N7O/c1-18-24(28)26(34-25(32-18)21-10-9-20(27)16-30-21)31-17-22(19-6-3-2-4-7-19)33-23(36)8-5-13-35-14-11-29-12-15-35/h2-4,6-7,9-10,16,22,29H,5,8,11-15,17H2,1H3,(H,33,36)(H,31,32,34)/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]-4-piperazin-1-ylbutanamide?
N-[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]-4-piperazin-1-ylbutanamide has a molecular weight of 528.49 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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]-4-piperazin-1-ylbutanamide is sourced from PubChem (CID 71603236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).