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

C24H33N7O3 — CID 126683640

IUPAC6-[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
SMILESC=N/C(N)=C(\C=C/C)OCC1CCN(c2cc(C(=O)NCC)nc(OC[C@@H]3C[C@@H]3C#N)n2)CC1
InChIInChI=1S/C24H33N7O3/c1-4-6-20(22(26)27-3)33-14-16-7-9-31(10-8-16)21-12-19(23(32)28-5-2)29-24(30-21)34-15-18-11-17(18)13-25/h4,6,12,16-18H,3,5,7-11,14-15,26H2,1-2H3,(H,28,32)/b6-4-,22-20+/t17-,18+/m1/s1
InChIKeyKCCDFJIMWXEPND-HBPHCJDASA-N
MW467.57 g/mol
LogP2.40
Rot. Bonds11

About 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

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 (PubChem CID 126683640) has the molecular formula C24H33N7O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID126683640
Molecular FormulaC24H33N7O3
Molecular Weight467.57 g/mol
Exact Mass467.26
IUPAC Name6-[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
SMILESC=N/C(N)=C(\C=C/C)OCC1CCN(c2cc(C(=O)NCC)nc(OC[C@@H]3C[C@@H]3C#N)n2)CC1
InChIInChI=1S/C24H33N7O3/c1-4-6-20(22(26)27-3)33-14-16-7-9-31(10-8-16)21-12-19(23(32)28-5-2)29-24(30-21)34-15-18-11-17(18)13-25/h4,6,12,16-18H,3,5,7-11,14-15,26H2,1-2H3,(H,28,32)/b6-4-,22-20+/t17-,18+/m1/s1
InChIKeyKCCDFJIMWXEPND-HBPHCJDASA-N
XLogP2.40
TPSA138.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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-[(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-[(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
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
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-[[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-[(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
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
6-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-2-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)pyrimidine-4-carboxamide
CID 121409480
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
4-[4-(6-carbamoyl-2-pyridinyl)piperidin-1-yl]-6-[[(1S)-2-cyanocyclopropyl]methoxy]-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2-carboxamide
CID 126683903

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=N/C(N)=C(\C=C/C)OCC1CCN(c2cc(C(=O)NCC)nc(OC[C@@H]3C[C@@H]3C#N)n2)CC1.
What is the InChIKey of 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?
The InChIKey is KCCDFJIMWXEPND-HBPHCJDASA-N. The full InChI is InChI=1S/C24H33N7O3/c1-4-6-20(22(26)27-3)33-14-16-7-9-31(10-8-16)21-12-19(23(32)28-5-2)29-24(30-21)34-15-18-11-17(18)13-25/h4,6,12,16-18H,3,5,7-11,14-15,26H2,1-2H3,(H,28,32)/b6-4-,22-20+/t17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 467.57 g/mol, XLogP of 2.40, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126683640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).