N-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

C21H24N4O4 — CID 163520406

IUPACN-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESC#C[C@H](O)C(O)CN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(NC(C)C)n1
InChIInChI=1S/C21H24N4O4/c1-4-16(26)17(27)12-25(19-7-9-22-21(24-19)23-13(2)3)20(28)15-5-6-18-14(11-15)8-10-29-18/h1,5-7,9,11,13,16-17,26-27H,8,10,12H2,2-3H3,(H,22,23,24)/t16-,17?/m0/s1
InChIKeyDKICLMZGGIPXCQ-BHWOMJMDSA-N
MW396.45 g/mol
LogP1.23
Rot. Bonds7

About N-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

N-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 163520406) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID163520406
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESC#C[C@H](O)C(O)CN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(NC(C)C)n1
InChIInChI=1S/C21H24N4O4/c1-4-16(26)17(27)12-25(19-7-9-22-21(24-19)23-13(2)3)20(28)15-5-6-18-14(11-15)8-10-29-18/h1,5-7,9,11,13,16-17,26-27H,8,10,12H2,2-3H3,(H,22,23,24)/t16-,17?/m0/s1
InChIKeyDKICLMZGGIPXCQ-BHWOMJMDSA-N
XLogP1.23
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-(5-aminopentyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702581
N-(4-phenylbutyl)-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702656
N-[2-(dimethylamino)ethyl]-N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702530
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
tert-butyl N-[N'-[2-[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 58702476
methyl (2R)-2-[[4-[2,3-dihydro-1-benzofuran-5-carbonyl(piperidin-4-ylmethyl)amino]pyrimidin-2-yl]amino]propanoate
CID 58702496
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-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-N-ethyl-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702519
tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine
CID 159507950
N-(2-aminoethyl)-N-[2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 58702610

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 163520406) is N-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is C#C[C@H](O)C(O)CN(C(=O)c1ccc2c(c1)CCO2)c1ccnc(NC(C)C)n1.
What is the InChIKey of N-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is DKICLMZGGIPXCQ-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-4-16(26)17(27)12-25(19-7-9-22-21(24-19)23-13(2)3)20(28)15-5-6-18-14(11-15)8-10-29-18/h1,5-7,9,11,13,16-17,26-27H,8,10,12H2,2-3H3,(H,22,23,24)/t16-,17?/m0/s1.
What are the key properties of N-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2,3-dihydroxypent-4-ynyl]-N-[2-(propan-2-ylamino)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 163520406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).