5-chloro-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinazolin-4-amine

C21H22ClFN8 — CID 176567375

IUPAC5-chloro-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinazolin-4-amine
SMILESCc1nc2c(F)cc(Nc3ncnc4cc(N5C[C@@H](C)N[C@@H](C)C5)cc(Cl)c34)cn2n1
InChIInChI=1S/C21H22ClFN8/c1-11-7-30(8-12(2)26-11)15-5-16(22)19-18(6-15)24-10-25-20(19)28-14-4-17(23)21-27-13(3)29-31(21)9-14/h4-6,9-12,26H,7-8H2,1-3H3,(H,24,25,28)/t11-,12+
InChIKeyFESKPXRUFQCORL-TXEJJXNPSA-N
MW440.91 g/mol
LogP3.70
Rot. Bonds3

About 5-chloro-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinazolin-4-amine

5-chloro-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinazolin-4-amine (PubChem CID 176567375) has the molecular formula C21H22ClFN8 and a molecular weight of 440.91 g/mol. Its IUPAC name is 5-chloro-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinazolin-4-amine.

Molecular Properties

Compound Name5-chloro-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinazolin-4-amine
PubChem CID176567375
Molecular FormulaC21H22ClFN8
Molecular Weight440.91 g/mol
Exact Mass440.16
IUPAC Name5-chloro-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinazolin-4-amine
SMILESCc1nc2c(F)cc(Nc3ncnc4cc(N5C[C@@H](C)N[C@@H](C)C5)cc(Cl)c34)cn2n1
InChIInChI=1S/C21H22ClFN8/c1-11-7-30(8-12(2)26-11)15-5-16(22)19-18(6-15)24-10-25-20(19)28-14-4-17(23)21-27-13(3)29-31(21)9-14/h4-6,9-12,26H,7-8H2,1-3H3,(H,24,25,28)/t11-,12+
InChIKeyFESKPXRUFQCORL-TXEJJXNPSA-N
XLogP3.70
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinazolin-4-amine?
The IUPAC name of 5-chloro-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinazolin-4-amine (CID 176567375) is 5-chloro-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinazolin-4-amine.
What is the SMILES notation for 5-chloro-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinazolin-4-amine?
The canonical SMILES for 5-chloro-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinazolin-4-amine is Cc1nc2c(F)cc(Nc3ncnc4cc(N5C[C@@H](C)N[C@@H](C)C5)cc(Cl)c34)cn2n1.
What is the InChIKey of 5-chloro-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinazolin-4-amine?
The InChIKey is FESKPXRUFQCORL-TXEJJXNPSA-N. The full InChI is InChI=1S/C21H22ClFN8/c1-11-7-30(8-12(2)26-11)15-5-16(22)19-18(6-15)24-10-25-20(19)28-14-4-17(23)21-27-13(3)29-31(21)9-14/h4-6,9-12,26H,7-8H2,1-3H3,(H,24,25,28)/t11-,12+.
What are the key properties of 5-chloro-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinazolin-4-amine?
5-chloro-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinazolin-4-amine has a molecular weight of 440.91 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(8-fluoro-2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)quinazolin-4-amine is sourced from PubChem (CID 176567375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).