N-[(2S)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-3-methoxy-N-methylcyclobutane-1-carboxamide

C22H29FN6O2 — CID 171652585

IUPACN-[(2S)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-3-methoxy-N-methylcyclobutane-1-carboxamide
SMILESCOC1CC(C(=O)N(C)[C@@H](C)CCCc2nc3c4cc(F)c(C)cc4nc(N)n3n2)C1
InChIInChI=1S/C22H29FN6O2/c1-12-8-18-16(11-17(12)23)20-26-19(27-29(20)22(24)25-18)7-5-6-13(2)28(3)21(30)14-9-15(10-14)31-4/h8,11,13-15H,5-7,9-10H2,1-4H3,(H2,24,25)/t13-,14?,15?/m0/s1
InChIKeyCMRXYPAHDCAPJB-NFOMZHRRSA-N
MW428.51 g/mol
LogP2.90
Rot. Bonds7

About N-[(2S)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-3-methoxy-N-methylcyclobutane-1-carboxamide

N-[(2S)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-3-methoxy-N-methylcyclobutane-1-carboxamide (PubChem CID 171652585) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[(2S)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-3-methoxy-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-3-methoxy-N-methylcyclobutane-1-carboxamide
PubChem CID171652585
Molecular FormulaC22H29FN6O2
Molecular Weight428.51 g/mol
Exact Mass428.23
IUPAC NameN-[(2S)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-3-methoxy-N-methylcyclobutane-1-carboxamide
SMILESCOC1CC(C(=O)N(C)[C@@H](C)CCCc2nc3c4cc(F)c(C)cc4nc(N)n3n2)C1
InChIInChI=1S/C22H29FN6O2/c1-12-8-18-16(11-17(12)23)20-26-19(27-29(20)22(24)25-18)7-5-6-13(2)28(3)21(30)14-9-15(10-14)31-4/h8,11,13-15H,5-7,9-10H2,1-4H3,(H2,24,25)/t13-,14?,15?/m0/s1
InChIKeyCMRXYPAHDCAPJB-NFOMZHRRSA-N
XLogP2.90
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-3-methoxy-N-methylcyclobutane-1-carboxamide?
The IUPAC name of N-[(2S)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-3-methoxy-N-methylcyclobutane-1-carboxamide (CID 171652585) is N-[(2S)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-3-methoxy-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[(2S)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-3-methoxy-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-[(2S)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-3-methoxy-N-methylcyclobutane-1-carboxamide is COC1CC(C(=O)N(C)[C@@H](C)CCCc2nc3c4cc(F)c(C)cc4nc(N)n3n2)C1.
What is the InChIKey of N-[(2S)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-3-methoxy-N-methylcyclobutane-1-carboxamide?
The InChIKey is CMRXYPAHDCAPJB-NFOMZHRRSA-N. The full InChI is InChI=1S/C22H29FN6O2/c1-12-8-18-16(11-17(12)23)20-26-19(27-29(20)22(24)25-18)7-5-6-13(2)28(3)21(30)14-9-15(10-14)31-4/h8,11,13-15H,5-7,9-10H2,1-4H3,(H2,24,25)/t13-,14?,15?/m0/s1.
What are the key properties of N-[(2S)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-3-methoxy-N-methylcyclobutane-1-carboxamide?
N-[(2S)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-3-methoxy-N-methylcyclobutane-1-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(5-amino-9-fluoro-8-methyl-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)pentan-2-yl]-3-methoxy-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 171652585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).