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

C21H27N5O3 — CID 58702610

IUPACN-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESNCCN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C21H27N5O3/c22-9-11-26(20(28)15-1-6-18-14(13-15)8-12-29-18)19-7-10-23-21(25-19)24-16-2-4-17(27)5-3-16/h1,6-7,10,13,16-17,27H,2-5,8-9,11-12,22H2,(H,23,24,25)
InChIKeyVYBIBHULIVUIJO-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.73
Rot. Bonds6

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

N-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 58702610) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID58702610
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESNCCN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(NC2CCC(O)CC2)n1
InChIInChI=1S/C21H27N5O3/c22-9-11-26(20(28)15-1-6-18-14(13-15)8-12-29-18)19-7-10-23-21(25-19)24-16-2-4-17(27)5-3-16/h1,6-7,10,13,16-17,27H,2-5,8-9,11-12,22H2,(H,23,24,25)
InChIKeyVYBIBHULIVUIJO-UHFFFAOYSA-N
XLogP1.73
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-N-(3-morpholin-4-ylpropyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702607
N-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702519
N-(5-aminopentyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702581
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-[2-[(2-oxooxolan-3-yl)amino]pyrimidin-4-yl]-N-(piperidin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702407
methyl (2R)-2-[[4-[2,3-dihydro-1-benzofuran-5-carbonyl(piperidin-4-ylmethyl)amino]pyrimidin-2-yl]amino]propanoate
CID 58702496
N-(4-phenylbutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702656
N-[(3S)-4-amino-2-hydroxy-3-propan-2-yloxybutyl]-N-[2-(methylamino)pyrimidin-4-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 143029225
N-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 163520406
N-[(4-hydroxycyclohexyl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 106124041

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 58702610) is N-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is NCCN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(NC2CCC(O)CC2)n1.
What is the InChIKey of N-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is VYBIBHULIVUIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c22-9-11-26(20(28)15-1-6-18-14(13-15)8-12-29-18)19-7-10-23-21(25-19)24-16-2-4-17(27)5-3-16/h1,6-7,10,13,16-17,27H,2-5,8-9,11-12,22H2,(H,23,24,25).
What are the key properties of N-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 58702610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).