N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide

C23H27FN8O — CID 71112591

IUPACN-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
SMILESCCc1cnc(N2CC[C@@H](N(C(=O)c3cnc(-n4ccnc4C)nc3)C3CC3)[C@@H](F)C2)nc1
InChIInChI=1S/C23H27FN8O/c1-3-16-10-26-22(27-11-16)30-8-6-20(19(24)14-30)32(18-4-5-18)21(33)17-12-28-23(29-13-17)31-9-7-25-15(31)2/h7,9-13,18-20H,3-6,8,14H2,1-2H3/t19-,20+/m0/s1
InChIKeyBJWDVPYQXJCEQC-VQTJNVASSA-N
MW450.52 g/mol
LogP2.54
Rot. Bonds6

About N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide

N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide (PubChem CID 71112591) has the molecular formula C23H27FN8O and a molecular weight of 450.52 g/mol. Its IUPAC name is N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
PubChem CID71112591
Molecular FormulaC23H27FN8O
Molecular Weight450.52 g/mol
Exact Mass450.23
IUPAC NameN-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide
SMILESCCc1cnc(N2CC[C@@H](N(C(=O)c3cnc(-n4ccnc4C)nc3)C3CC3)[C@@H](F)C2)nc1
InChIInChI=1S/C23H27FN8O/c1-3-16-10-26-22(27-11-16)30-8-6-20(19(24)14-30)32(18-4-5-18)21(33)17-12-28-23(29-13-17)31-9-7-25-15(31)2/h7,9-13,18-20H,3-6,8,14H2,1-2H3/t19-,20+/m0/s1
InChIKeyBJWDVPYQXJCEQC-VQTJNVASSA-N
XLogP2.54
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide (CID 71112591) is N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide is CCc1cnc(N2CC[C@@H](N(C(=O)c3cnc(-n4ccnc4C)nc3)C3CC3)[C@@H](F)C2)nc1.
What is the InChIKey of N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
The InChIKey is BJWDVPYQXJCEQC-VQTJNVASSA-N. The full InChI is InChI=1S/C23H27FN8O/c1-3-16-10-26-22(27-11-16)30-8-6-20(19(24)14-30)32(18-4-5-18)21(33)17-12-28-23(29-13-17)31-9-7-25-15(31)2/h7,9-13,18-20H,3-6,8,14H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide?
N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-fluoropiperidin-4-yl]-2-(2-methylimidazol-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 71112591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).