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

C24H28F2N8O3 — CID 121409501

IUPAC6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide
SMILESN#CC1(COc2nc(C(=O)NC3CC(F)(F)C3)cc(N3CCC(COc4cncnc4N)CC3)n2)CC1
InChIInChI=1S/C24H28F2N8O3/c25-24(26)8-16(9-24)31-21(35)17-7-19(33-22(32-17)37-13-23(12-27)3-4-23)34-5-1-15(2-6-34)11-36-18-10-29-14-30-20(18)28/h7,10,14-16H,1-6,8-9,11,13H2,(H,31,35)(H2,28,29,30)
InChIKeyNYMOBNVHKRLMPK-UHFFFAOYSA-N
MW514.54 g/mol
LogP2.35
Rot. Bonds9

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

6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide (PubChem CID 121409501) 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-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide
PubChem CID121409501
Molecular FormulaC24H28F2N8O3
Molecular Weight514.54 g/mol
Exact Mass514.23
IUPAC Name6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide
SMILESN#CC1(COc2nc(C(=O)NC3CC(F)(F)C3)cc(N3CCC(COc4cncnc4N)CC3)n2)CC1
InChIInChI=1S/C24H28F2N8O3/c25-24(26)8-16(9-24)31-21(35)17-7-19(33-22(32-17)37-13-23(12-27)3-4-23)34-5-1-15(2-6-34)11-36-18-10-29-14-30-20(18)28/h7,10,14-16H,1-6,8-9,11,13H2,(H,31,35)(H2,28,29,30)
InChIKeyNYMOBNVHKRLMPK-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide (CID 121409501) is 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-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-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide is N#CC1(COc2nc(C(=O)NC3CC(F)(F)C3)cc(N3CCC(COc4cncnc4N)CC3)n2)CC1.
What is the InChIKey of 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide?
The InChIKey is NYMOBNVHKRLMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N8O3/c25-24(26)8-16(9-24)31-21(35)17-7-19(33-22(32-17)37-13-23(12-27)3-4-23)34-5-1-15(2-6-34)11-36-18-10-29-14-30-20(18)28/h7,10,14-16H,1-6,8-9,11,13H2,(H,31,35)(H2,28,29,30).
What are the key properties of 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide?
6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide has a molecular weight of 514.54 g/mol, XLogP of 2.35, 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-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorocyclobutyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 121409501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).