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

C26H27N7O — CID 169265886

IUPACN-propan-2-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide
SMILESCC(C)NC(=O)c1ccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1
InChIInChI=1S/C26H27N7O/c1-17(2)29-24(34)18-5-8-21(9-6-18)30-25-27-12-11-23(31-25)19-7-10-22-20(15-19)16-28-26(32-22)33-13-3-4-14-33/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,29,34)(H,27,30,31)
InChIKeyATWJOSDBVRWRHS-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.57
Rot. Bonds6

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

N-propan-2-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 169265886) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is N-propan-2-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-propan-2-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID169265886
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC NameN-propan-2-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide
SMILESCC(C)NC(=O)c1ccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1
InChIInChI=1S/C26H27N7O/c1-17(2)29-24(34)18-5-8-21(9-6-18)30-25-27-12-11-23(31-25)19-7-10-22-20(15-19)16-28-26(32-22)33-13-3-4-14-33/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,29,34)(H,27,30,31)
InChIKeyATWJOSDBVRWRHS-UHFFFAOYSA-N
XLogP4.57
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-propan-2-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide (CID 169265886) is N-propan-2-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-propan-2-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-propan-2-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide is CC(C)NC(=O)c1ccc(Nc2nccc(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cc1.
What is the InChIKey of N-propan-2-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is ATWJOSDBVRWRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c1-17(2)29-24(34)18-5-8-21(9-6-18)30-25-27-12-11-23(31-25)19-7-10-22-20(15-19)16-28-26(32-22)33-13-3-4-14-33/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,29,34)(H,27,30,31).
What are the key properties of N-propan-2-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide?
N-propan-2-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 453.55 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 169265886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).