N-piperidin-4-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide

C28H30N8O — CID 169265899

IUPACN-piperidin-4-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide
SMILESO=C(NC1CCNCC1)c1ccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1
InChIInChI=1S/C28H30N8O/c37-26(32-23-9-12-29-13-10-23)19-3-6-22(7-4-19)33-27-30-14-11-25(34-27)20-5-8-24-21(17-20)18-31-28(35-24)36-15-1-2-16-36/h3-8,11,14,17-18,23,29H,1-2,9-10,12-13,15-16H2,(H,32,37)(H,30,33,34)
InChIKeyXVTZPZOUYBJNEW-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.91
Rot. Bonds6

About N-piperidin-4-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide

N-piperidin-4-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 169265899) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is N-piperidin-4-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-piperidin-4-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID169265899
Molecular FormulaC28H30N8O
Molecular Weight494.60 g/mol
Exact Mass494.25
IUPAC NameN-piperidin-4-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide
SMILESO=C(NC1CCNCC1)c1ccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1
InChIInChI=1S/C28H30N8O/c37-26(32-23-9-12-29-13-10-23)19-3-6-22(7-4-19)33-27-30-14-11-25(34-27)20-5-8-24-21(17-20)18-31-28(35-24)36-15-1-2-16-36/h3-8,11,14,17-18,23,29H,1-2,9-10,12-13,15-16H2,(H,32,37)(H,30,33,34)
InChIKeyXVTZPZOUYBJNEW-UHFFFAOYSA-N
XLogP3.91
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-piperidin-4-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-piperidin-4-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide (CID 169265899) is N-piperidin-4-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-piperidin-4-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-piperidin-4-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide is O=C(NC1CCNCC1)c1ccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1.
What is the InChIKey of N-piperidin-4-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is XVTZPZOUYBJNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O/c37-26(32-23-9-12-29-13-10-23)19-3-6-22(7-4-19)33-27-30-14-11-25(34-27)20-5-8-24-21(17-20)18-31-28(35-24)36-15-1-2-16-36/h3-8,11,14,17-18,23,29H,1-2,9-10,12-13,15-16H2,(H,32,37)(H,30,33,34).
What are the key properties of N-piperidin-4-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide?
N-piperidin-4-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 494.60 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-piperidin-4-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 169265899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).