4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide

C23H29F2N7O — CID 162616513

IUPAC4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide
SMILESCc1cc(NC(=O)c2cnc(C)nc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C23H29F2N7O/c1-15-13-18(30-21(27-15)32-11-7-23(24,25)8-12-32)29-20(33)17-14-26-16(2)28-19(17)31-9-5-22(3-4-22)6-10-31/h13-14H,3-12H2,1-2H3,(H,27,29,30,33)
InChIKeyHRPRTWIBHWHMBU-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.75
Rot. Bonds4

About 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide

4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide (PubChem CID 162616513) has the molecular formula C23H29F2N7O and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide
PubChem CID162616513
Molecular FormulaC23H29F2N7O
Molecular Weight457.53 g/mol
Exact Mass457.24
IUPAC Name4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide
SMILESCc1cc(NC(=O)c2cnc(C)nc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C23H29F2N7O/c1-15-13-18(30-21(27-15)32-11-7-23(24,25)8-12-32)29-20(33)17-14-26-16(2)28-19(17)31-9-5-22(3-4-22)6-10-31/h13-14H,3-12H2,1-2H3,(H,27,29,30,33)
InChIKeyHRPRTWIBHWHMBU-UHFFFAOYSA-N
XLogP3.75
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide?
The IUPAC name of 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide (CID 162616513) is 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide?
The canonical SMILES for 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide is Cc1cc(NC(=O)c2cnc(C)nc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1.
What is the InChIKey of 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide?
The InChIKey is HRPRTWIBHWHMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N7O/c1-15-13-18(30-21(27-15)32-11-7-23(24,25)8-12-32)29-20(33)17-14-26-16(2)28-19(17)31-9-5-22(3-4-22)6-10-31/h13-14H,3-12H2,1-2H3,(H,27,29,30,33).
What are the key properties of 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide?
4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-azaspiro[2.5]octan-6-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-2-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 162616513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).