N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide

C26H23FN4OS — CID 68947039

IUPACN-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(c1cccs1)N(Cc1cccc(-c2cc(F)c3ncnc(NC4CC4)c3c2)c1)C1CC1
InChIInChI=1S/C26H23FN4OS/c27-22-13-18(12-21-24(22)28-15-29-25(21)30-19-6-7-19)17-4-1-3-16(11-17)14-31(20-8-9-20)26(32)23-5-2-10-33-23/h1-5,10-13,15,19-20H,6-9,14H2,(H,28,29,30)
InChIKeyPDSRVQYQZLDXFF-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.88
Rot. Bonds7

About N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide

N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide (PubChem CID 68947039) has the molecular formula C26H23FN4OS and a molecular weight of 458.56 g/mol. Its IUPAC name is N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide
PubChem CID68947039
Molecular FormulaC26H23FN4OS
Molecular Weight458.56 g/mol
Exact Mass458.16
IUPAC NameN-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(c1cccs1)N(Cc1cccc(-c2cc(F)c3ncnc(NC4CC4)c3c2)c1)C1CC1
InChIInChI=1S/C26H23FN4OS/c27-22-13-18(12-21-24(22)28-15-29-25(21)30-19-6-7-19)17-4-1-3-16(11-17)14-31(20-8-9-20)26(32)23-5-2-10-33-23/h1-5,10-13,15,19-20H,6-9,14H2,(H,28,29,30)
InChIKeyPDSRVQYQZLDXFF-UHFFFAOYSA-N
XLogP5.88
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide (CID 68947039) is N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide is O=C(c1cccs1)N(Cc1cccc(-c2cc(F)c3ncnc(NC4CC4)c3c2)c1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is PDSRVQYQZLDXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4OS/c27-22-13-18(12-21-24(22)28-15-29-25(21)30-19-6-7-19)17-4-1-3-16(11-17)14-31(20-8-9-20)26(32)23-5-2-10-33-23/h1-5,10-13,15,19-20H,6-9,14H2,(H,28,29,30).
What are the key properties of N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide?
N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[3-[4-(cyclopropylamino)-8-fluoroquinazolin-6-yl]phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 68947039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).