4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxamide

C21H20N6O — CID 155568740

IUPAC4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxamide
SMILESC[C@H](Nc1c(C(N)=O)cnc2ccc(-c3cccnc3)cc12)c1ccn(C)n1
InChIInChI=1S/C21H20N6O/c1-13(18-7-9-27(2)26-18)25-20-16-10-14(15-4-3-8-23-11-15)5-6-19(16)24-12-17(20)21(22)28/h3-13H,1-2H3,(H2,22,28)(H,24,25)/t13-/m0/s1
InChIKeyKCBCGZCZHKEUPT-ZDUSSCGKSA-N
MW372.43 g/mol
LogP3.30
Rot. Bonds5

About 4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxamide

4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxamide (PubChem CID 155568740) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxamide
PubChem CID155568740
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxamide
SMILESC[C@H](Nc1c(C(N)=O)cnc2ccc(-c3cccnc3)cc12)c1ccn(C)n1
InChIInChI=1S/C21H20N6O/c1-13(18-7-9-27(2)26-18)25-20-16-10-14(15-4-3-8-23-11-15)5-6-19(16)24-12-17(20)21(22)28/h3-13H,1-2H3,(H2,22,28)(H,24,25)/t13-/m0/s1
InChIKeyKCBCGZCZHKEUPT-ZDUSSCGKSA-N
XLogP3.30
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxamide?
The IUPAC name of 4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxamide (CID 155568740) is 4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxamide.
What is the SMILES notation for 4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxamide?
The canonical SMILES for 4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxamide is C[C@H](Nc1c(C(N)=O)cnc2ccc(-c3cccnc3)cc12)c1ccn(C)n1.
What is the InChIKey of 4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxamide?
The InChIKey is KCBCGZCZHKEUPT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20N6O/c1-13(18-7-9-27(2)26-18)25-20-16-10-14(15-4-3-8-23-11-15)5-6-19(16)24-12-17(20)21(22)28/h3-13H,1-2H3,(H2,22,28)(H,24,25)/t13-/m0/s1.
What are the key properties of 4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxamide?
4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(1-methylpyrazol-3-yl)ethyl]amino]-6-pyridin-3-ylquinoline-3-carboxamide is sourced from PubChem (CID 155568740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).