6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide

C24H28F2N8O3 — CID 121409361

IUPAC6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide
SMILESN#C[C@@H]1C[C@@H]1COc1nc(C(=O)NC2CC(F)(F)C2)cc(N2CCC(COc3cncnc3N)CC2)n1
InChIInChI=1S/C24H28F2N8O3/c25-24(26)7-17(8-24)31-22(35)18-6-20(33-23(32-18)37-12-16-5-15(16)9-27)34-3-1-14(2-4-34)11-36-19-10-29-13-30-21(19)28/h6,10,13-17H,1-5,7-8,11-12H2,(H,31,35)(H2,28,29,30)/t15-,16+/m0/s1
InChIKeyGJNMYIBSRKRANR-JKSUJKDBSA-N
MW514.54 g/mol
LogP2.21
Rot. Bonds9

About 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide

6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide (PubChem CID 121409361) has the molecular formula C24H28F2N8O3 and a molecular weight of 514.54 g/mol. Its IUPAC name is 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide
PubChem CID121409361
Molecular FormulaC24H28F2N8O3
Molecular Weight514.54 g/mol
Exact Mass514.23
IUPAC Name6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide
SMILESN#C[C@@H]1C[C@@H]1COc1nc(C(=O)NC2CC(F)(F)C2)cc(N2CCC(COc3cncnc3N)CC2)n1
InChIInChI=1S/C24H28F2N8O3/c25-24(26)7-17(8-24)31-22(35)18-6-20(33-23(32-18)37-12-16-5-15(16)9-27)34-3-1-14(2-4-34)11-36-19-10-29-13-30-21(19)28/h6,10,13-17H,1-5,7-8,11-12H2,(H,31,35)(H2,28,29,30)/t15-,16+/m0/s1
InChIKeyGJNMYIBSRKRANR-JKSUJKDBSA-N
XLogP2.21
TPSA152.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide with MolForge

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Related Compounds

US9593097, Example 136
CID 121409043
US9593097, Example 211
CID 121409383
US9593097, Example 251
CID 121409403
US9593097, Example 243
CID 121409480
US9593097, Example 237
CID 121409501
US9593097, Example 29
CID 121409011
US9593097, Example 28
CID 121409180
US9593097, Example 238
CID 121408980
US9593097, Example 213
CID 121409276
US9593097, Example 235
CID 121409393
US9593097, Example 184
CID 121409486
US9593097, Example 228
CID 121409491

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide (CID 121409361) is 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide is N#C[C@@H]1C[C@@H]1COc1nc(C(=O)NC2CC(F)(F)C2)cc(N2CCC(COc3cncnc3N)CC2)n1.
What is the InChIKey of 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide?
The InChIKey is GJNMYIBSRKRANR-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H28F2N8O3/c25-24(26)7-17(8-24)31-22(35)18-6-20(33-23(32-18)37-12-16-5-15(16)9-27)34-3-1-14(2-4-34)11-36-19-10-29-13-30-21(19)28/h6,10,13-17H,1-5,7-8,11-12H2,(H,31,35)(H2,28,29,30)/t15-,16+/m0/s1.
What are the key properties of 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide?
6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide has a molecular weight of 514.54 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 121409361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).