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

C27H26N8O — CID 137379398

IUPACN-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-pyrrolidin-3-yl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)C1CCNC1
InChIInChI=1S/C27H26N8O/c1-35(22-8-10-28-16-22)27(36)24-12-18-2-3-19(13-23(18)33-24)26-29-11-9-25(34-26)32-21-6-4-17(5-7-21)20-14-30-31-15-20/h2-7,9,11-15,22,28,33H,8,10,16H2,1H3,(H,30,31)(H,29,32,34)
InChIKeyCEUOKSNEGYAADA-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.19
Rot. Bonds6

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

N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-pyrrolidin-3-yl-1H-indole-2-carboxamide (PubChem CID 137379398) has the molecular formula C27H26N8O and a molecular weight of 478.56 g/mol. Its IUPAC name is N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-pyrrolidin-3-yl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-pyrrolidin-3-yl-1H-indole-2-carboxamide
PubChem CID137379398
Molecular FormulaC27H26N8O
Molecular Weight478.56 g/mol
Exact Mass478.22
IUPAC NameN-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-pyrrolidin-3-yl-1H-indole-2-carboxamide
SMILESCN(C(=O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)C1CCNC1
InChIInChI=1S/C27H26N8O/c1-35(22-8-10-28-16-22)27(36)24-12-18-2-3-19(13-23(18)33-24)26-29-11-9-25(34-26)32-21-6-4-17(5-7-21)20-14-30-31-15-20/h2-7,9,11-15,22,28,33H,8,10,16H2,1H3,(H,30,31)(H,29,32,34)
InChIKeyCEUOKSNEGYAADA-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-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-pyrrolidin-3-yl-1H-indole-2-carboxamide?
The IUPAC name of N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-pyrrolidin-3-yl-1H-indole-2-carboxamide (CID 137379398) is N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-pyrrolidin-3-yl-1H-indole-2-carboxamide.
What is the SMILES notation for N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-pyrrolidin-3-yl-1H-indole-2-carboxamide?
The canonical SMILES for N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-pyrrolidin-3-yl-1H-indole-2-carboxamide is CN(C(=O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2[nH]1)C1CCNC1.
What is the InChIKey of N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-pyrrolidin-3-yl-1H-indole-2-carboxamide?
The InChIKey is CEUOKSNEGYAADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O/c1-35(22-8-10-28-16-22)27(36)24-12-18-2-3-19(13-23(18)33-24)26-29-11-9-25(34-26)32-21-6-4-17(5-7-21)20-14-30-31-15-20/h2-7,9,11-15,22,28,33H,8,10,16H2,1H3,(H,30,31)(H,29,32,34).
What are the key properties of N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-pyrrolidin-3-yl-1H-indole-2-carboxamide?
N-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-pyrrolidin-3-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-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N-pyrrolidin-3-yl-1H-indole-2-carboxamide is sourced from PubChem (CID 137379398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).