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

C25H34N6O2 — CID 46886193

IUPACN-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESNC1CCC(Nc2nccc(N(CC3CCNCC3)C(=O)c3ccc4c(c3)CCO4)n2)CC1
InChIInChI=1S/C25H34N6O2/c26-20-2-4-21(5-3-20)29-25-28-13-9-23(30-25)31(16-17-7-11-27-12-8-17)24(32)19-1-6-22-18(15-19)10-14-33-22/h1,6,9,13,15,17,20-21,27H,2-5,7-8,10-12,14,16,26H2,(H,28,29,30)
InChIKeySJDDJVFNFDKFAC-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.74
Rot. Bonds6

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

N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 46886193) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID46886193
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC NameN-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESNC1CCC(Nc2nccc(N(CC3CCNCC3)C(=O)c3ccc4c(c3)CCO4)n2)CC1
InChIInChI=1S/C25H34N6O2/c26-20-2-4-21(5-3-20)29-25-28-13-9-23(30-25)31(16-17-7-11-27-12-8-17)24(32)19-1-6-22-18(15-19)10-14-33-22/h1,6,9,13,15,17,20-21,27H,2-5,7-8,10-12,14,16,26H2,(H,28,29,30)
InChIKeySJDDJVFNFDKFAC-UHFFFAOYSA-N
XLogP2.74
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide (CID 46886193) is N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide is NC1CCC(Nc2nccc(N(CC3CCNCC3)C(=O)c3ccc4c(c3)CCO4)n2)CC1.
What is the InChIKey of N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is SJDDJVFNFDKFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c26-20-2-4-21(5-3-20)29-25-28-13-9-23(30-25)31(16-17-7-11-27-12-8-17)24(32)19-1-6-22-18(15-19)10-14-33-22/h1,6,9,13,15,17,20-21,27H,2-5,7-8,10-12,14,16,26H2,(H,28,29,30).
What are the key properties of N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 46886193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).