N-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide

C27H26N8O — CID 137379422

IUPACN-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESCN1CCC(NC(=O)c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)C1
InChIInChI=1S/C27H26N8O/c1-35-11-9-22(16-35)32-27(36)24-12-18-2-3-19(13-23(18)33-24)26-28-10-8-25(34-26)31-21-6-4-17(5-7-21)20-14-29-30-15-20/h2-8,10,12-15,22,33H,9,11,16H2,1H3,(H,29,30)(H,32,36)(H,28,31,34)
InChIKeyLSQWWRWBOVUERN-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.19
Rot. Bonds6

About N-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide

N-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide (PubChem CID 137379422) has the molecular formula C27H26N8O and a molecular weight of 478.56 g/mol. Its IUPAC name is N-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
PubChem CID137379422
Molecular FormulaC27H26N8O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC NameN-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESCN1CCC(NC(=O)c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)C1
InChIInChI=1S/C27H26N8O/c1-35-11-9-22(16-35)32-27(36)24-12-18-2-3-19(13-23(18)33-24)26-28-10-8-25(34-26)31-21-6-4-17(5-7-21)20-14-29-30-15-20/h2-8,10,12-15,22,33H,9,11,16H2,1H3,(H,29,30)(H,32,36)(H,28,31,34)
InChIKeyLSQWWRWBOVUERN-UHFFFAOYSA-N
XLogP4.19
TPSA114.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide (CID 137379422) is N-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide is CN1CCC(NC(=O)c2cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc3[nH]2)C1.
What is the InChIKey of N-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The InChIKey is LSQWWRWBOVUERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O/c1-35-11-9-22(16-35)32-27(36)24-12-18-2-3-19(13-23(18)33-24)26-28-10-8-25(34-26)31-21-6-4-17(5-7-21)20-14-29-30-15-20/h2-8,10,12-15,22,33H,9,11,16H2,1H3,(H,29,30)(H,32,36)(H,28,31,34).
What are the key properties of N-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide?
N-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide has a molecular weight of 478.56 g/mol, XLogP of 4.19, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 137379422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).