4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide

C23H30Cl2N6O — CID 71553012

IUPAC4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
SMILESCN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIInChI=1S/C23H30Cl2N6O/c1-31-10-8-18(9-11-31)29-22(32)19-14-27-23(30-21(19)28-17-4-2-3-5-17)26-13-15-12-16(24)6-7-20(15)25/h6-7,12,14,17-18H,2-5,8-11,13H2,1H3,(H,29,32)(H2,26,27,28,30)
InChIKeyPRAFFLMXUBGHGX-UHFFFAOYSA-N
MW477.44 g/mol
LogP4.57
Rot. Bonds7

About 4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide

4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide (PubChem CID 71553012) has the molecular formula C23H30Cl2N6O and a molecular weight of 477.44 g/mol. Its IUPAC name is 4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
PubChem CID71553012
Molecular FormulaC23H30Cl2N6O
Molecular Weight477.44 g/mol
Exact Mass476.19
IUPAC Name4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
SMILESCN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1
InChIInChI=1S/C23H30Cl2N6O/c1-31-10-8-18(9-11-31)29-22(32)19-14-27-23(30-21(19)28-17-4-2-3-5-17)26-13-15-12-16(24)6-7-20(15)25/h6-7,12,14,17-18H,2-5,8-11,13H2,1H3,(H,29,32)(H2,26,27,28,30)
InChIKeyPRAFFLMXUBGHGX-UHFFFAOYSA-N
XLogP4.57
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide (CID 71553012) is 4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide is CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCCC2)CC1.
What is the InChIKey of 4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide?
The InChIKey is PRAFFLMXUBGHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N6O/c1-31-10-8-18(9-11-31)29-22(32)19-14-27-23(30-21(19)28-17-4-2-3-5-17)26-13-15-12-16(24)6-7-20(15)25/h6-7,12,14,17-18H,2-5,8-11,13H2,1H3,(H,29,32)(H2,26,27,28,30).
What are the key properties of 4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide?
4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide has a molecular weight of 477.44 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-2-[(2,5-dichlorophenyl)methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 71553012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).