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

C27H23N7OS — CID 137379387

IUPACN-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)NC(=O)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2[nH]1
InChIInChI=1S/C27H23N7OS/c1-15(2)30-27(35)23-11-17-3-4-18(12-22(17)32-23)25-33-21-9-10-36-24(21)26(34-25)31-20-7-5-16(6-8-20)19-13-28-29-14-19/h3-15,32H,1-2H3,(H,28,29)(H,30,35)(H,31,33,34)
InChIKeyHVQVIQVDADZZPC-UHFFFAOYSA-N
MW493.60 g/mol
LogP6.11
Rot. Bonds6

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

N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide (PubChem CID 137379387) has the molecular formula C27H23N7OS and a molecular weight of 493.60 g/mol. Its IUPAC name is N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide
PubChem CID137379387
Molecular FormulaC27H23N7OS
Molecular Weight493.60 g/mol
Exact Mass493.17
IUPAC NameN-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)NC(=O)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2[nH]1
InChIInChI=1S/C27H23N7OS/c1-15(2)30-27(35)23-11-17-3-4-18(12-22(17)32-23)25-33-21-9-10-36-24(21)26(34-25)31-20-7-5-16(6-8-20)19-13-28-29-14-19/h3-15,32H,1-2H3,(H,28,29)(H,30,35)(H,31,33,34)
InChIKeyHVQVIQVDADZZPC-UHFFFAOYSA-N
XLogP6.11
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide (CID 137379387) is N-propan-2-yl-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-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide is CC(C)NC(=O)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2[nH]1.
What is the InChIKey of N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The InChIKey is HVQVIQVDADZZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7OS/c1-15(2)30-27(35)23-11-17-3-4-18(12-22(17)32-23)25-33-21-9-10-36-24(21)26(34-25)31-20-7-5-16(6-8-20)19-13-28-29-14-19/h3-15,32H,1-2H3,(H,28,29)(H,30,35)(H,31,33,34).
What are the key properties of N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide?
N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide has a molecular weight of 493.60 g/mol, XLogP of 6.11, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 137379387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).