cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(2-cyclobutylacetyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

C26H32N6O3 — CID 158664513

IUPACcis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(2-cyclobutylacetyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
SMILESN#C[C@@H]1C[C@@H]1COc1nc(C(=O)CC2CCC2)cc(N2CCC(COc3cccnc3N)CC2)n1
InChIInChI=1S/C26H32N6O3/c27-14-19-12-20(19)16-35-26-30-21(22(33)11-17-3-1-4-17)13-24(31-26)32-9-6-18(7-10-32)15-34-23-5-2-8-29-25(23)28/h2,5,8,13,17-20H,1,3-4,6-7,9-12,15-16H2,(H2,28,29)/t19-,20+/m0/s1
InChIKeyPZCRNNBIEFADEA-VQTJNVASSA-N
MW476.58 g/mol
LogP3.66
Rot. Bonds10

About cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(2-cyclobutylacetyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(2-cyclobutylacetyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (PubChem CID 158664513) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(2-cyclobutylacetyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(2-cyclobutylacetyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
PubChem CID158664513
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Namecis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(2-cyclobutylacetyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
SMILESN#C[C@@H]1C[C@@H]1COc1nc(C(=O)CC2CCC2)cc(N2CCC(COc3cccnc3N)CC2)n1
InChIInChI=1S/C26H32N6O3/c27-14-19-12-20(19)16-35-26-30-21(22(33)11-17-3-1-4-17)13-24(31-26)32-9-6-18(7-10-32)15-34-23-5-2-8-29-25(23)28/h2,5,8,13,17-20H,1,3-4,6-7,9-12,15-16H2,(H2,28,29)/t19-,20+/m0/s1
InChIKeyPZCRNNBIEFADEA-VQTJNVASSA-N
XLogP3.66
TPSA127.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(2-cyclobutylacetyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

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-[(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
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-[(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
2-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-N-[1-(hydroxymethyl)cyclobutyl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
CID 121409557
cis-(1R,2S)-2-[[4-[2-(1-bicyclo[1.1.1]pentanyl)acetyl]-6-[(3S,4R)-3-fluoro-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
CID 149409825
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-[(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
methyl 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxylate
CID 121409060
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-[1-[4-butanoyl-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazin-2-yl]piperidin-4-yl]pyridine-2-carboxamide
CID 152867039

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(2-cyclobutylacetyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
The IUPAC name of cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(2-cyclobutylacetyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (CID 158664513) is cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(2-cyclobutylacetyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(2-cyclobutylacetyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
The canonical SMILES for cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(2-cyclobutylacetyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is N#C[C@@H]1C[C@@H]1COc1nc(C(=O)CC2CCC2)cc(N2CCC(COc3cccnc3N)CC2)n1.
What is the InChIKey of cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(2-cyclobutylacetyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
The InChIKey is PZCRNNBIEFADEA-VQTJNVASSA-N. The full InChI is InChI=1S/C26H32N6O3/c27-14-19-12-20(19)16-35-26-30-21(22(33)11-17-3-1-4-17)13-24(31-26)32-9-6-18(7-10-32)15-34-23-5-2-8-29-25(23)28/h2,5,8,13,17-20H,1,3-4,6-7,9-12,15-16H2,(H2,28,29)/t19-,20+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(2-cyclobutylacetyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?
cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(2-cyclobutylacetyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile has a molecular weight of 476.58 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[4-[4-[(2-amino-3-pyridinyl)oxymethyl]piperidin-1-yl]-6-(2-cyclobutylacetyl)pyrimidin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 158664513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).