5-[[(1Z,3E)-4-chloro-1-cyclobutyloxy-1-(methylideneamino)penta-1,3-dien-2-yl]amino]-7-(methylamino)-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H26ClN7O3 — CID 146407143

IUPAC5-[[(1Z,3E)-4-chloro-1-cyclobutyloxy-1-(methylideneamino)penta-1,3-dien-2-yl]amino]-7-(methylamino)-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=N/C(OC1CCC1)=C(\C=C(/C)Cl)Nc1cc(NC)n2ncc(C(=O)NC3COC3)c2n1
InChIInChI=1S/C21H26ClN7O3/c1-12(22)7-16(21(24-3)32-14-5-4-6-14)27-17-8-18(23-2)29-19(28-17)15(9-25-29)20(30)26-13-10-31-11-13/h7-9,13-14,23H,3-6,10-11H2,1-2H3,(H,26,30)(H,27,28)/b12-7+,21-16-
InChIKeyZSNHUFKHOMZWHM-CVNOZKGQSA-N
MW459.94 g/mol
LogP2.89
Rot. Bonds9

About 5-[[(1Z,3E)-4-chloro-1-cyclobutyloxy-1-(methylideneamino)penta-1,3-dien-2-yl]amino]-7-(methylamino)-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[[(1Z,3E)-4-chloro-1-cyclobutyloxy-1-(methylideneamino)penta-1,3-dien-2-yl]amino]-7-(methylamino)-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146407143) has the molecular formula C21H26ClN7O3 and a molecular weight of 459.94 g/mol. Its IUPAC name is 5-[[(1Z,3E)-4-chloro-1-cyclobutyloxy-1-(methylideneamino)penta-1,3-dien-2-yl]amino]-7-(methylamino)-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-[[(1Z,3E)-4-chloro-1-cyclobutyloxy-1-(methylideneamino)penta-1,3-dien-2-yl]amino]-7-(methylamino)-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146407143
Molecular FormulaC21H26ClN7O3
Molecular Weight459.94 g/mol
Exact Mass459.18
IUPAC Name5-[[(1Z,3E)-4-chloro-1-cyclobutyloxy-1-(methylideneamino)penta-1,3-dien-2-yl]amino]-7-(methylamino)-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=N/C(OC1CCC1)=C(\C=C(/C)Cl)Nc1cc(NC)n2ncc(C(=O)NC3COC3)c2n1
InChIInChI=1S/C21H26ClN7O3/c1-12(22)7-16(21(24-3)32-14-5-4-6-14)27-17-8-18(23-2)29-19(28-17)15(9-25-29)20(30)26-13-10-31-11-13/h7-9,13-14,23H,3-6,10-11H2,1-2H3,(H,26,30)(H,27,28)/b12-7+,21-16-
InChIKeyZSNHUFKHOMZWHM-CVNOZKGQSA-N
XLogP2.89
TPSA114.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 52.89
H-Bond Donors ≤ 53
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

5-[[C-(2-aminoethenyl)-N-(2-hydroxyethyl)carbonimidoyl]amino]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 165068282
5-[(2-cyclopropyloxy-3-pyridinyl)amino]-N-(3-hydroxycyclobutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137441403
5-[(2-cyclohexyloxy-3-pyridinyl)amino]-N-(2-fluorocyclopropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142523385
N-[(1S,3S)-3-methoxycyclohexyl]-7-(methylamino)-5-[[1-(1,3-oxazol-2-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146572535
N-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154678692
N-cyclopropyl-7-(methylamino)-5-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154678777
N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-(oxetan-3-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146560135
5-[(2-cyclopropyloxy-3-pyridinyl)amino]-N-(3,3-difluorocyclobutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137441508
5-[[1-[(2R)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(3R)-3-methoxycyclohexyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146806349
N-[(1R,2S)-2-fluorocyclobutyl]-7-(methylamino)-5-[[1-(oxetan-3-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 153486168
N-[(2R)-2-fluorocyclobutyl]-7-(methylamino)-5-[[1-(oxetan-3-yl)-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146569465
methyl 2-[[3-(cyclopropylcarbamoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzoate
CID 154678689

Frequently Asked Questions

What is the IUPAC name of 5-[[(1Z,3E)-4-chloro-1-cyclobutyloxy-1-(methylideneamino)penta-1,3-dien-2-yl]amino]-7-(methylamino)-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-[[(1Z,3E)-4-chloro-1-cyclobutyloxy-1-(methylideneamino)penta-1,3-dien-2-yl]amino]-7-(methylamino)-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146407143) is 5-[[(1Z,3E)-4-chloro-1-cyclobutyloxy-1-(methylideneamino)penta-1,3-dien-2-yl]amino]-7-(methylamino)-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-[[(1Z,3E)-4-chloro-1-cyclobutyloxy-1-(methylideneamino)penta-1,3-dien-2-yl]amino]-7-(methylamino)-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-[[(1Z,3E)-4-chloro-1-cyclobutyloxy-1-(methylideneamino)penta-1,3-dien-2-yl]amino]-7-(methylamino)-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is C=N/C(OC1CCC1)=C(\C=C(/C)Cl)Nc1cc(NC)n2ncc(C(=O)NC3COC3)c2n1.
What is the InChIKey of 5-[[(1Z,3E)-4-chloro-1-cyclobutyloxy-1-(methylideneamino)penta-1,3-dien-2-yl]amino]-7-(methylamino)-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZSNHUFKHOMZWHM-CVNOZKGQSA-N. The full InChI is InChI=1S/C21H26ClN7O3/c1-12(22)7-16(21(24-3)32-14-5-4-6-14)27-17-8-18(23-2)29-19(28-17)15(9-25-29)20(30)26-13-10-31-11-13/h7-9,13-14,23H,3-6,10-11H2,1-2H3,(H,26,30)(H,27,28)/b12-7+,21-16-.
What are the key properties of 5-[[(1Z,3E)-4-chloro-1-cyclobutyloxy-1-(methylideneamino)penta-1,3-dien-2-yl]amino]-7-(methylamino)-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-[[(1Z,3E)-4-chloro-1-cyclobutyloxy-1-(methylideneamino)penta-1,3-dien-2-yl]amino]-7-(methylamino)-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 459.94 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1Z,3E)-4-chloro-1-cyclobutyloxy-1-(methylideneamino)penta-1,3-dien-2-yl]amino]-7-(methylamino)-N-(oxetan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146407143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).