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

C23H28F2N8O3 — CID 121409480

IUPAC6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)pyrimidine-4-carboxamide
SMILESCC(F)(F)CNC(=O)c1cc(N2CCC(COc3cncnc3N)CC2)nc(OCC2(C#N)CC2)n1
InChIInChI=1S/C23H28F2N8O3/c1-22(24,25)12-29-20(34)16-8-18(32-21(31-16)36-13-23(11-26)4-5-23)33-6-2-15(3-7-33)10-35-17-9-28-14-30-19(17)27/h8-9,14-15H,2-7,10,12-13H2,1H3,(H,29,34)(H2,27,28,30)
InChIKeyCRFJRKJTCSCPEL-UHFFFAOYSA-N
MW502.53 g/mol
LogP2.21
Rot. Bonds10

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

6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)pyrimidine-4-carboxamide (PubChem CID 121409480) has the molecular formula C23H28F2N8O3 and a molecular weight of 502.53 g/mol. Its IUPAC name is 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)pyrimidine-4-carboxamide
PubChem CID121409480
Molecular FormulaC23H28F2N8O3
Molecular Weight502.53 g/mol
Exact Mass502.23
IUPAC Name6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)pyrimidine-4-carboxamide
SMILESCC(F)(F)CNC(=O)c1cc(N2CCC(COc3cncnc3N)CC2)nc(OCC2(C#N)CC2)n1
InChIInChI=1S/C23H28F2N8O3/c1-22(24,25)12-29-20(34)16-8-18(32-21(31-16)36-13-23(11-26)4-5-23)33-6-2-15(3-7-33)10-35-17-9-28-14-30-19(17)27/h8-9,14-15H,2-7,10,12-13H2,1H3,(H,29,34)(H2,27,28,30)
InChIKeyCRFJRKJTCSCPEL-UHFFFAOYSA-N
XLogP2.21
TPSA152.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide
CID 121426715
[4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[(1,1,1-trifluoro-4-hydroxybutan-2-yl)carbamoyl]pyrimidin-2-yl]oxymethyl cyanate
CID 126683916
6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[[(1S)-2-cyanocyclopropyl]methoxy]-N-(1,1,1-trifluoro-4-hydroxybutan-2-yl)pyrimidine-4-carboxamide
CID 126683556
4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[[(1R,2S)-2-cyanocyclopropyl]methoxy]-N-(2,2-dimethylpropyl)-1,3,5-triazine-2-carboxamide
CID 121409212
6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide
CID 121409043
6-[(3R,4R)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidin-1-yl]-N-(1-bicyclo[1.1.0]butanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide
CID 126683666
6-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-N-(1-bicyclo[1.1.1]pentanyl)-2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]pyrimidine-4-carboxamide
CID 121409328
6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
CID 121409186
2-[(1-cyanocyclopropyl)methoxy]-N-[(2R)-1-(dimethylamino)propan-2-yl]-6-[4-(4-methoxy-7H-pyrrolo[3,4-b]pyridin-5-yl)piperidin-1-yl]pyrimidine-4-carboxamide
CID 126680808
cis-(1R,2S)-2-[[4-[4-[[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-butanoylpyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
CID 159339687
6-[4-[[(1E,3Z)-1-amino-1-(methylideneamino)penta-1,3-dien-2-yl]oxymethyl]piperidin-1-yl]-2-[[(1R,2S)-2-cyanocyclopropyl]methoxy]-N-ethylpyrimidine-4-carboxamide
CID 126683640
6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidine-4-carboxamide
CID 121408998

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)pyrimidine-4-carboxamide (CID 121409480) is 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)pyrimidine-4-carboxamide is CC(F)(F)CNC(=O)c1cc(N2CCC(COc3cncnc3N)CC2)nc(OCC2(C#N)CC2)n1.
What is the InChIKey of 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)pyrimidine-4-carboxamide?
The InChIKey is CRFJRKJTCSCPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N8O3/c1-22(24,25)12-29-20(34)16-8-18(32-21(31-16)36-13-23(11-26)4-5-23)33-6-2-15(3-7-33)10-35-17-9-28-14-30-19(17)27/h8-9,14-15H,2-7,10,12-13H2,1H3,(H,29,34)(H2,27,28,30).
What are the key properties of 6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)pyrimidine-4-carboxamide?
6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)pyrimidine-4-carboxamide has a molecular weight of 502.53 g/mol, XLogP of 2.21, 10 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-(2,2-difluoropropyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 121409480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).