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

C28H34N8O3 — CID 159339687

IUPACcis-(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
SMILESCCCC(=O)c1cc(N2CCC(COc3cc(-c4cncn4C)cnc3N)CC2)nc(OC[C@H]2C[C@H]2C#N)n1
InChIInChI=1S/C28H34N8O3/c1-3-4-24(37)22-11-26(34-28(33-22)39-16-21-9-19(21)12-29)36-7-5-18(6-8-36)15-38-25-10-20(13-32-27(25)30)23-14-31-17-35(23)2/h10-11,13-14,17-19,21H,3-9,15-16H2,1-2H3,(H2,30,32)/t19-,21+/m0/s1
InChIKeySZCKAJVPDPWNKL-PZJWPPBQSA-N
MW530.63 g/mol
LogP3.67
Rot. Bonds11

About 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

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 (PubChem CID 159339687) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID159339687
Molecular FormulaC28H34N8O3
Molecular Weight530.63 g/mol
Exact Mass530.28
IUPAC Namecis-(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
SMILESCCCC(=O)c1cc(N2CCC(COc3cc(-c4cncn4C)cnc3N)CC2)nc(OC[C@H]2C[C@H]2C#N)n1
InChIInChI=1S/C28H34N8O3/c1-3-4-24(37)22-11-26(34-28(33-22)39-16-21-9-19(21)12-29)36-7-5-18(6-8-36)15-38-25-10-20(13-32-27(25)30)23-14-31-17-35(23)2/h10-11,13-14,17-19,21H,3-9,15-16H2,1-2H3,(H2,30,32)/t19-,21+/m0/s1
InChIKeySZCKAJVPDPWNKL-PZJWPPBQSA-N
XLogP3.67
TPSA145.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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-[[(1S)-2,2-difluorocyclopropyl]methoxy]pyrimidine-4-carboxamide
CID 145103441
5-(3-methylimidazol-4-yl)-3-(piperidin-4-ylmethoxy)pyridin-2-amine
CID 121409554
6-[4-[[2-amino-5-(1,5-dimethyltriazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-ethyl-2-[[(1S,2R)-2-methanimidoylcyclopropyl]methoxy]pyrimidine-4-carboxamide
CID 121426664
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)c1cc(N2CCC(COc3cc(-c4cncn4C)cnc3N)CC2)nc(OC[C@H]2C[C@H]2C#N)n1.
What is the InChIKey of 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?
The InChIKey is SZCKAJVPDPWNKL-PZJWPPBQSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-3-4-24(37)22-11-26(34-28(33-22)39-16-21-9-19(21)12-29)36-7-5-18(6-8-36)15-38-25-10-20(13-32-27(25)30)23-14-31-17-35(23)2/h10-11,13-14,17-19,21H,3-9,15-16H2,1-2H3,(H2,30,32)/t19-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 530.63 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159339687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).