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

C21H27N5O2 — CID 58702519

IUPACN-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCCN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(NC2CCC(N)CC2)n1
InChIInChI=1S/C21H27N5O2/c1-2-26(20(27)15-3-8-18-14(13-15)10-12-28-18)19-9-11-23-21(25-19)24-17-6-4-16(22)5-7-17/h3,8-9,11,13,16-17H,2,4-7,10,12,22H2,1H3,(H,23,24,25)
InChIKeyIWCAYPLJDFFOGN-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.76
Rot. Bonds5

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

N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 58702519) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID58702519
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCCN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(NC2CCC(N)CC2)n1
InChIInChI=1S/C21H27N5O2/c1-2-26(20(27)15-3-8-18-14(13-15)10-12-28-18)19-9-11-23-21(25-19)24-17-6-4-16(22)5-7-17/h3,8-9,11,13,16-17H,2,4-7,10,12,22H2,1H3,(H,23,24,25)
InChIKeyIWCAYPLJDFFOGN-UHFFFAOYSA-N
XLogP2.76
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702610
N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702607
N-[2-[(2-oxooxolan-3-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702407
N-(5-aminopentyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702581
methyl (2R)-2-[[4-[2,3-dihydro-1-benzofuran-5-carbonyl(piperidin-4-ylmethyl)amino]pyrimidin-2-yl]amino]propanoate
CID 58702496
N-(2-methylsulfonylethyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702244
4-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]butanoic acid
CID 58702701
N-[2-(dimethylamino)ethyl]-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702530
N-(4-aminophenyl)-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 63233821
N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46886166
N-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 163520406
tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]piperidine-1-carboxylate;formaldehyde
CID 143029243

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide (CID 58702519) is N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide is CCN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(NC2CCC(N)CC2)n1.
What is the InChIKey of N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is IWCAYPLJDFFOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-2-26(20(27)15-3-8-18-14(13-15)10-12-28-18)19-9-11-23-21(25-19)24-17-6-4-16(22)5-7-17/h3,8-9,11,13,16-17H,2,4-7,10,12,22H2,1H3,(H,23,24,25).
What are the key properties of N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 58702519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).