N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide

C25H33N5O3 — CID 46886192

IUPACN-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESO=C(c1ccc2c(c1)CCO2)N(CC1CCNCC1)c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C25H33N5O3/c31-21-4-2-20(3-5-21)28-25-27-13-9-23(29-25)30(16-17-7-11-26-12-8-17)24(32)19-1-6-22-18(15-19)10-14-33-22/h1,6,9,13,15,17,20-21,26,31H,2-5,7-8,10-12,14,16H2,(H,27,28,29)
InChIKeyUSJFPHWWUWFLFZ-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.77
Rot. Bonds6

About N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide

N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 46886192) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID46886192
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC NameN-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESO=C(c1ccc2c(c1)CCO2)N(CC1CCNCC1)c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C25H33N5O3/c31-21-4-2-20(3-5-21)28-25-27-13-9-23(29-25)30(16-17-7-11-26-12-8-17)24(32)19-1-6-22-18(15-19)10-14-33-22/h1,6,9,13,15,17,20-21,26,31H,2-5,7-8,10-12,14,16H2,(H,27,28,29)
InChIKeyUSJFPHWWUWFLFZ-UHFFFAOYSA-N
XLogP2.77
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide (CID 46886192) is N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide is O=C(c1ccc2c(c1)CCO2)N(CC1CCNCC1)c1ccnc(NC2CCC(O)CC2)n1.
What is the InChIKey of N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is USJFPHWWUWFLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c31-21-4-2-20(3-5-21)28-25-27-13-9-23(29-25)30(16-17-7-11-26-12-8-17)24(32)19-1-6-22-18(15-19)10-14-33-22/h1,6,9,13,15,17,20-21,26,31H,2-5,7-8,10-12,14,16H2,(H,27,28,29).
What are the key properties of N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 46886192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).