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

C19H15ClN8O — CID 118576255

IUPAC5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrrol-2-yl)quinazolin-4-one
SMILESC[C@H](Nc1ncnn2ccnc12)c1nc2cccc(Cl)c2c(=O)n1-c1ccc[nH]1
InChIInChI=1S/C19H15ClN8O/c1-11(25-16-18-22-8-9-27(18)24-10-23-16)17-26-13-5-2-4-12(20)15(13)19(29)28(17)14-6-3-7-21-14/h2-11,21H,1H3,(H,23,24,25)/t11-/m0/s1
InChIKeyPGXOFLRMARGXJJ-NSHDSACASA-N
MW406.84 g/mol
LogP2.98
Rot. Bonds4

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

5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrrol-2-yl)quinazolin-4-one (PubChem CID 118576255) has the molecular formula C19H15ClN8O and a molecular weight of 406.84 g/mol. Its IUPAC name is 5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrrol-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrrol-2-yl)quinazolin-4-one
PubChem CID118576255
Molecular FormulaC19H15ClN8O
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrrol-2-yl)quinazolin-4-one
SMILESC[C@H](Nc1ncnn2ccnc12)c1nc2cccc(Cl)c2c(=O)n1-c1ccc[nH]1
InChIInChI=1S/C19H15ClN8O/c1-11(25-16-18-22-8-9-27(18)24-10-23-16)17-26-13-5-2-4-12(20)15(13)19(29)28(17)14-6-3-7-21-14/h2-11,21H,1H3,(H,23,24,25)/t11-/m0/s1
InChIKeyPGXOFLRMARGXJJ-NSHDSACASA-N
XLogP2.98
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-pyrrol-2-yl)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-pyrrol-2-yl)quinazolin-4-one (CID 118576255) is 5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrrol-2-yl)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-pyrrol-2-yl)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-pyrrol-2-yl)quinazolin-4-one is C[C@H](Nc1ncnn2ccnc12)c1nc2cccc(Cl)c2c(=O)n1-c1ccc[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-pyrrol-2-yl)quinazolin-4-one?
The InChIKey is PGXOFLRMARGXJJ-NSHDSACASA-N. The full InChI is InChI=1S/C19H15ClN8O/c1-11(25-16-18-22-8-9-27(18)24-10-23-16)17-26-13-5-2-4-12(20)15(13)19(29)28(17)14-6-3-7-21-14/h2-11,21H,1H3,(H,23,24,25)/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-pyrrol-2-yl)quinazolin-4-one?
5-chloro-2-[(1S)-1-(imidazo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]-3-(1H-pyrrol-2-yl)quinazolin-4-one has a molecular weight of 406.84 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-pyrrol-2-yl)quinazolin-4-one is sourced from PubChem (CID 118576255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).