N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]-1H-indole-2-carboxamide

C29H25N7O — CID 137381730

IUPACN-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)NC(=O)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4ccccc4n3)cc2[nH]1
InChIInChI=1S/C29H25N7O/c1-17(2)32-29(37)26-13-19-7-8-20(14-25(19)34-26)27-35-24-6-4-3-5-23(24)28(36-27)33-22-11-9-18(10-12-22)21-15-30-31-16-21/h3-17,34H,1-2H3,(H,30,31)(H,32,37)(H,33,35,36)
InChIKeyXTMHSWVDPWRFSZ-UHFFFAOYSA-N
MW487.57 g/mol
LogP6.05
Rot. Bonds6

About N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]-1H-indole-2-carboxamide

N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]-1H-indole-2-carboxamide (PubChem CID 137381730) has the molecular formula C29H25N7O and a molecular weight of 487.57 g/mol. Its IUPAC name is N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]-1H-indole-2-carboxamide
PubChem CID137381730
Molecular FormulaC29H25N7O
Molecular Weight487.57 g/mol
Exact Mass487.21
IUPAC NameN-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)NC(=O)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4ccccc4n3)cc2[nH]1
InChIInChI=1S/C29H25N7O/c1-17(2)32-29(37)26-13-19-7-8-20(14-25(19)34-26)27-35-24-6-4-3-5-23(24)28(36-27)33-22-11-9-18(10-12-22)21-15-30-31-16-21/h3-17,34H,1-2H3,(H,30,31)(H,32,37)(H,33,35,36)
InChIKeyXTMHSWVDPWRFSZ-UHFFFAOYSA-N
XLogP6.05
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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]quinazolin-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]-1H-indole-2-carboxamide (CID 137381730) is N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]-1H-indole-2-carboxamide is CC(C)NC(=O)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4ccccc4n3)cc2[nH]1.
What is the InChIKey of N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]-1H-indole-2-carboxamide?
The InChIKey is XTMHSWVDPWRFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O/c1-17(2)32-29(37)26-13-19-7-8-20(14-25(19)34-26)27-35-24-6-4-3-5-23(24)28(36-27)33-22-11-9-18(10-12-22)21-15-30-31-16-21/h3-17,34H,1-2H3,(H,30,31)(H,32,37)(H,33,35,36).
What are the key properties of N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]-1H-indole-2-carboxamide?
N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]-1H-indole-2-carboxamide has a molecular weight of 487.57 g/mol, XLogP of 6.05, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-6-[4-[4-(1H-pyrazol-4-yl)anilino]quinazolin-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 137381730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).