N-[1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide

C21H22ClFN8O — CID 78011901

IUPACN-[1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
SMILESCc1nccn1-c1ncc(C(=O)N(C2CC2)C2CCN(c3ncc(Cl)cn3)CC2F)cn1
InChIInChI=1S/C21H22ClFN8O/c1-13-24-5-7-30(13)21-25-8-14(9-26-21)19(32)31(16-2-3-16)18-4-6-29(12-17(18)23)20-27-10-15(22)11-28-20/h5,7-11,16-18H,2-4,6,12H2,1H3
InChIKeyWDEZYDRYHQAGKD-UHFFFAOYSA-N
MW456.91 g/mol
LogP2.64
Rot. Bonds5

About N-[1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide

N-[1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide (PubChem CID 78011901) has the molecular formula C21H22ClFN8O and a molecular weight of 456.91 g/mol. Its IUPAC name is N-[1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
PubChem CID78011901
Molecular FormulaC21H22ClFN8O
Molecular Weight456.91 g/mol
Exact Mass456.16
IUPAC NameN-[1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
SMILESCc1nccn1-c1ncc(C(=O)N(C2CC2)C2CCN(c3ncc(Cl)cn3)CC2F)cn1
InChIInChI=1S/C21H22ClFN8O/c1-13-24-5-7-30(13)21-25-8-14(9-26-21)19(32)31(16-2-3-16)18-4-6-29(12-17(18)23)20-27-10-15(22)11-28-20/h5,7-11,16-18H,2-4,6,12H2,1H3
InChIKeyWDEZYDRYHQAGKD-UHFFFAOYSA-N
XLogP2.64
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide (CID 78011901) is N-[1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide is Cc1nccn1-c1ncc(C(=O)N(C2CC2)C2CCN(c3ncc(Cl)cn3)CC2F)cn1.
What is the InChIKey of N-[1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
The InChIKey is WDEZYDRYHQAGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN8O/c1-13-24-5-7-30(13)21-25-8-14(9-26-21)19(32)31(16-2-3-16)18-4-6-29(12-17(18)23)20-27-10-15(22)11-28-20/h5,7-11,16-18H,2-4,6,12H2,1H3.
What are the key properties of N-[1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
N-[1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide has a molecular weight of 456.91 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloropyrimidin-2-yl)-3-fluoropiperidin-4-yl]-N-cyclopropyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 78011901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).