5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrazol-5-ylmethyl)quinazolin-4-one

C19H16ClN9O — CID 118573669

IUPAC5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrazol-5-ylmethyl)quinazolin-4-one
SMILESC[C@H](Nc1ncnn2ccnc12)c1nc2cccc(Cl)c2c(=O)n1Cc1ccn[nH]1
InChIInChI=1S/C19H16ClN9O/c1-11(25-16-18-21-7-8-29(18)24-10-22-16)17-26-14-4-2-3-13(20)15(14)19(30)28(17)9-12-5-6-23-27-12/h2-8,10-11H,9H2,1H3,(H,23,27)(H,22,24,25)/t11-/m0/s1
InChIKeyJYIFPSUOBKZKQB-NSHDSACASA-N
MW421.85 g/mol
LogP2.43
Rot. Bonds5

About 5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrazol-5-ylmethyl)quinazolin-4-one

5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrazol-5-ylmethyl)quinazolin-4-one (PubChem CID 118573669) has the molecular formula C19H16ClN9O and a molecular weight of 421.85 g/mol. Its IUPAC name is 5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrazol-5-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrazol-5-ylmethyl)quinazolin-4-one
PubChem CID118573669
Molecular FormulaC19H16ClN9O
Molecular Weight421.85 g/mol
Exact Mass421.12
IUPAC Name5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrazol-5-ylmethyl)quinazolin-4-one
SMILESC[C@H](Nc1ncnn2ccnc12)c1nc2cccc(Cl)c2c(=O)n1Cc1ccn[nH]1
InChIInChI=1S/C19H16ClN9O/c1-11(25-16-18-21-7-8-29(18)24-10-22-16)17-26-14-4-2-3-13(20)15(14)19(30)28(17)9-12-5-6-23-27-12/h2-8,10-11H,9H2,1H3,(H,23,27)(H,22,24,25)/t11-/m0/s1
InChIKeyJYIFPSUOBKZKQB-NSHDSACASA-N
XLogP2.43
TPSA118.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrazol-5-ylmethyl)quinazolin-4-one?
The IUPAC name of 5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrazol-5-ylmethyl)quinazolin-4-one (CID 118573669) is 5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrazol-5-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrazol-5-ylmethyl)quinazolin-4-one?
The canonical SMILES for 5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrazol-5-ylmethyl)quinazolin-4-one is C[C@H](Nc1ncnn2ccnc12)c1nc2cccc(Cl)c2c(=O)n1Cc1ccn[nH]1.
What is the InChIKey of 5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrazol-5-ylmethyl)quinazolin-4-one?
The InChIKey is JYIFPSUOBKZKQB-NSHDSACASA-N. The full InChI is InChI=1S/C19H16ClN9O/c1-11(25-16-18-21-7-8-29(18)24-10-22-16)17-26-14-4-2-3-13(20)15(14)19(30)28(17)9-12-5-6-23-27-12/h2-8,10-11H,9H2,1H3,(H,23,27)(H,22,24,25)/t11-/m0/s1.
What are the key properties of 5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrazol-5-ylmethyl)quinazolin-4-one?
5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrazol-5-ylmethyl)quinazolin-4-one has a molecular weight of 421.85 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrazol-5-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 118573669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).