1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(1-pyrimidin-2-ylpiperidin-4-yl)ethanone

C26H30ClN7O — CID 125017825

IUPAC1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(1-pyrimidin-2-ylpiperidin-4-yl)ethanone
SMILESNc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCCN2C(=O)CC2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C26H30ClN7O/c27-20-7-5-19(6-8-20)21-17-31-25(28)32-24(21)22-4-1-2-13-34(22)23(35)16-18-9-14-33(15-10-18)26-29-11-3-12-30-26/h3,5-8,11-12,17-18,22H,1-2,4,9-10,13-16H2,(H2,28,31,32)/t22-/m0/s1
InChIKeyXKCYZIVXQIINJP-QFIPXVFZSA-N
MW492.03 g/mol
LogP4.53
Rot. Bonds5

About 1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(1-pyrimidin-2-ylpiperidin-4-yl)ethanone

1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(1-pyrimidin-2-ylpiperidin-4-yl)ethanone (PubChem CID 125017825) has the molecular formula C26H30ClN7O and a molecular weight of 492.03 g/mol. Its IUPAC name is 1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(1-pyrimidin-2-ylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(1-pyrimidin-2-ylpiperidin-4-yl)ethanone
PubChem CID125017825
Molecular FormulaC26H30ClN7O
Molecular Weight492.03 g/mol
Exact Mass491.22
IUPAC Name1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(1-pyrimidin-2-ylpiperidin-4-yl)ethanone
SMILESNc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCCN2C(=O)CC2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C26H30ClN7O/c27-20-7-5-19(6-8-20)21-17-31-25(28)32-24(21)22-4-1-2-13-34(22)23(35)16-18-9-14-33(15-10-18)26-29-11-3-12-30-26/h3,5-8,11-12,17-18,22H,1-2,4,9-10,13-16H2,(H2,28,31,32)/t22-/m0/s1
InChIKeyXKCYZIVXQIINJP-QFIPXVFZSA-N
XLogP4.53
TPSA101.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.03
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(1-pyrimidin-2-ylpiperidin-4-yl)ethanone?
The IUPAC name of 1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(1-pyrimidin-2-ylpiperidin-4-yl)ethanone (CID 125017825) is 1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(1-pyrimidin-2-ylpiperidin-4-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(1-pyrimidin-2-ylpiperidin-4-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(1-pyrimidin-2-ylpiperidin-4-yl)ethanone is Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCCN2C(=O)CC2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of 1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(1-pyrimidin-2-ylpiperidin-4-yl)ethanone?
The InChIKey is XKCYZIVXQIINJP-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30ClN7O/c27-20-7-5-19(6-8-20)21-17-31-25(28)32-24(21)22-4-1-2-13-34(22)23(35)16-18-9-14-33(15-10-18)26-29-11-3-12-30-26/h3,5-8,11-12,17-18,22H,1-2,4,9-10,13-16H2,(H2,28,31,32)/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(1-pyrimidin-2-ylpiperidin-4-yl)ethanone?
1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(1-pyrimidin-2-ylpiperidin-4-yl)ethanone has a molecular weight of 492.03 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(1-pyrimidin-2-ylpiperidin-4-yl)ethanone is sourced from PubChem (CID 125017825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).