N-(3-fluorocyclobutyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide

C28H22FN7OS — CID 139465603

IUPACN-(3-fluorocyclobutyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESO=C(NC1CC(F)C1)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2[nH]1
InChIInChI=1S/C28H22FN7OS/c29-19-11-21(12-19)33-28(37)24-9-16-1-2-17(10-23(16)34-24)26-35-22-7-8-38-25(22)27(36-26)32-20-5-3-15(4-6-20)18-13-30-31-14-18/h1-10,13-14,19,21,34H,11-12H2,(H,30,31)(H,33,37)(H,32,35,36)
InChIKeyGXNKKGANJVMYHP-UHFFFAOYSA-N
MW523.60 g/mol
LogP6.20
Rot. Bonds6

About N-(3-fluorocyclobutyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide

N-(3-fluorocyclobutyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide (PubChem CID 139465603) has the molecular formula C28H22FN7OS and a molecular weight of 523.60 g/mol. Its IUPAC name is N-(3-fluorocyclobutyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(3-fluorocyclobutyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide
PubChem CID139465603
Molecular FormulaC28H22FN7OS
Molecular Weight523.60 g/mol
Exact Mass523.16
IUPAC NameN-(3-fluorocyclobutyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESO=C(NC1CC(F)C1)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2[nH]1
InChIInChI=1S/C28H22FN7OS/c29-19-11-21(12-19)33-28(37)24-9-16-1-2-17(10-23(16)34-24)26-35-22-7-8-38-25(22)27(36-26)32-20-5-3-15(4-6-20)18-13-30-31-14-18/h1-10,13-14,19,21,34H,11-12H2,(H,30,31)(H,33,37)(H,32,35,36)
InChIKeyGXNKKGANJVMYHP-UHFFFAOYSA-N
XLogP6.20
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorocyclobutyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-(3-fluorocyclobutyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide (CID 139465603) is N-(3-fluorocyclobutyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-(3-fluorocyclobutyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-(3-fluorocyclobutyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide is O=C(NC1CC(F)C1)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2[nH]1.
What is the InChIKey of N-(3-fluorocyclobutyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The InChIKey is GXNKKGANJVMYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN7OS/c29-19-11-21(12-19)33-28(37)24-9-16-1-2-17(10-23(16)34-24)26-35-22-7-8-38-25(22)27(36-26)32-20-5-3-15(4-6-20)18-13-30-31-14-18/h1-10,13-14,19,21,34H,11-12H2,(H,30,31)(H,33,37)(H,32,35,36).
What are the key properties of N-(3-fluorocyclobutyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide?
N-(3-fluorocyclobutyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide has a molecular weight of 523.60 g/mol, XLogP of 6.20, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorocyclobutyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 139465603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).