N-(3-acetamidocyclobutyl)-4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide

C22H26N6O2 — CID 155782016

IUPACN-(3-acetamidocyclobutyl)-4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide
SMILESCC(=O)NC1CC(NC(=O)c2cnc3ccc(-c4cn[nH]c4)cc3c2NC(C)C)C1
InChIInChI=1S/C22H26N6O2/c1-12(2)26-21-18-6-14(15-9-24-25-10-15)4-5-20(18)23-11-19(21)22(30)28-17-7-16(8-17)27-13(3)29/h4-6,9-12,16-17H,7-8H2,1-3H3,(H,23,26)(H,24,25)(H,27,29)(H,28,30)
InChIKeySMOGZWVGFCVESF-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.84
Rot. Bonds6

About N-(3-acetamidocyclobutyl)-4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide

N-(3-acetamidocyclobutyl)-4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide (PubChem CID 155782016) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-(3-acetamidocyclobutyl)-4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-acetamidocyclobutyl)-4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide
PubChem CID155782016
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC NameN-(3-acetamidocyclobutyl)-4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide
SMILESCC(=O)NC1CC(NC(=O)c2cnc3ccc(-c4cn[nH]c4)cc3c2NC(C)C)C1
InChIInChI=1S/C22H26N6O2/c1-12(2)26-21-18-6-14(15-9-24-25-10-15)4-5-20(18)23-11-19(21)22(30)28-17-7-16(8-17)27-13(3)29/h4-6,9-12,16-17H,7-8H2,1-3H3,(H,23,26)(H,24,25)(H,27,29)(H,28,30)
InChIKeySMOGZWVGFCVESF-UHFFFAOYSA-N
XLogP2.84
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)-N-(2-pyridin-3-ylethyl)quinoline-3-carboxamide
CID 155781980
N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[(1-methylcyclopropyl)amino]-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide
CID 164942219
N-(4-acetamidocyclohexyl)-6-(5-cyano-3-pyridinyl)-4-(propan-2-ylamino)-1,5-naphthyridine-3-carboxamide
CID 155782052
4-(cyclopropylamino)-6-(1H-pyrazol-4-yl)-N-[2-(2H-thiopyran-4-yl)ethyl]quinoline-3-carboxamide
CID 175227559
N-(3-hydroxybutyl)-4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)-1,5-naphthyridine-3-carboxamide
CID 155782029
2-chloro-N-cyclopropyl-5-(1H-pyrazol-4-yl)benzamide
CID 129283620
N-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]cyclohexyl]acetamide
CID 58082313
N-(1-methylazetidin-3-yl)-3-[1-[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]ethyl]benzamide
CID 155594052
N-(1-ethylpiperidin-3-yl)-7-fluoro-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
CID 45247814
6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(morpholine-4-carbonyl)piperidin-4-yl]-4-(propan-2-ylamino)quinoline-3-carboxamide
CID 155781997
4-(benzylamino)-N-cyclopropyl-7-methoxy-6-propan-2-ylquinoline-3-carboxamide
CID 156547102
5-(1H-pyrazol-4-yl)-N-pyrrolidin-3-ylpyridine-2-carboxamide
CID 166250475

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidocyclobutyl)-4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide?
The IUPAC name of N-(3-acetamidocyclobutyl)-4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide (CID 155782016) is N-(3-acetamidocyclobutyl)-4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide.
What is the SMILES notation for N-(3-acetamidocyclobutyl)-4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide?
The canonical SMILES for N-(3-acetamidocyclobutyl)-4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide is CC(=O)NC1CC(NC(=O)c2cnc3ccc(-c4cn[nH]c4)cc3c2NC(C)C)C1.
What is the InChIKey of N-(3-acetamidocyclobutyl)-4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide?
The InChIKey is SMOGZWVGFCVESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-12(2)26-21-18-6-14(15-9-24-25-10-15)4-5-20(18)23-11-19(21)22(30)28-17-7-16(8-17)27-13(3)29/h4-6,9-12,16-17H,7-8H2,1-3H3,(H,23,26)(H,24,25)(H,27,29)(H,28,30).
What are the key properties of N-(3-acetamidocyclobutyl)-4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide?
N-(3-acetamidocyclobutyl)-4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.84, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidocyclobutyl)-4-(propan-2-ylamino)-6-(1H-pyrazol-4-yl)quinoline-3-carboxamide is sourced from PubChem (CID 155782016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).