N-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]methyl]pyridine-4-carboxamide

C26H26N6O2 — CID 42168353

IUPACN-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]methyl]pyridine-4-carboxamide
SMILESCOc1ccccc1N1CCN(c2nc(CNC(=O)c3ccncc3)nc3ccccc23)CC1
InChIInChI=1S/C26H26N6O2/c1-34-23-9-5-4-8-22(23)31-14-16-32(17-15-31)25-20-6-2-3-7-21(20)29-24(30-25)18-28-26(33)19-10-12-27-13-11-19/h2-13H,14-18H2,1H3,(H,28,33)
InChIKeyOROWSFRBXYTKLD-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.29
Rot. Bonds6

About N-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]methyl]pyridine-4-carboxamide

N-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]methyl]pyridine-4-carboxamide (PubChem CID 42168353) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]methyl]pyridine-4-carboxamide
PubChem CID42168353
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC NameN-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]methyl]pyridine-4-carboxamide
SMILESCOc1ccccc1N1CCN(c2nc(CNC(=O)c3ccncc3)nc3ccccc23)CC1
InChIInChI=1S/C26H26N6O2/c1-34-23-9-5-4-8-22(23)31-14-16-32(17-15-31)25-20-6-2-3-7-21(20)29-24(30-25)18-28-26(33)19-10-12-27-13-11-19/h2-13H,14-18H2,1H3,(H,28,33)
InChIKeyOROWSFRBXYTKLD-UHFFFAOYSA-N
XLogP3.29
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]methyl]pyridine-4-carboxamide (CID 42168353) is N-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]methyl]pyridine-4-carboxamide is COc1ccccc1N1CCN(c2nc(CNC(=O)c3ccncc3)nc3ccccc23)CC1.
What is the InChIKey of N-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]methyl]pyridine-4-carboxamide?
The InChIKey is OROWSFRBXYTKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-34-23-9-5-4-8-22(23)31-14-16-32(17-15-31)25-20-6-2-3-7-21(20)29-24(30-25)18-28-26(33)19-10-12-27-13-11-19/h2-13H,14-18H2,1H3,(H,28,33).
What are the key properties of N-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]methyl]pyridine-4-carboxamide?
N-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]methyl]pyridine-4-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-2-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 42168353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).