4-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid

C14H20FN5O4 — CID 74249461

IUPAC4-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid
SMILESCNc1nc(N2CCN(C(=O)CCC(=O)O)CC(O)C2)ncc1F
InChIInChI=1S/C14H20FN5O4/c1-16-13-10(15)6-17-14(18-13)20-5-4-19(7-9(21)8-20)11(22)2-3-12(23)24/h6,9,21H,2-5,7-8H2,1H3,(H,23,24)(H,16,17,18)
InChIKeyVKYMGXRKNCNEQP-UHFFFAOYSA-N
MW341.34 g/mol
LogP-0.47
Rot. Bonds5

About 4-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid

4-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid (PubChem CID 74249461) has the molecular formula C14H20FN5O4 and a molecular weight of 341.34 g/mol. Its IUPAC name is 4-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid
PubChem CID74249461
Molecular FormulaC14H20FN5O4
Molecular Weight341.34 g/mol
Exact Mass341.15
IUPAC Name4-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid
SMILESCNc1nc(N2CCN(C(=O)CCC(=O)O)CC(O)C2)ncc1F
InChIInChI=1S/C14H20FN5O4/c1-16-13-10(15)6-17-14(18-13)20-5-4-19(7-9(21)8-20)11(22)2-3-12(23)24/h6,9,21H,2-5,7-8H2,1H3,(H,23,24)(H,16,17,18)
InChIKeyVKYMGXRKNCNEQP-UHFFFAOYSA-N
XLogP-0.47
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperazin-1-yl]-1,3-thiazol-4-ol
CID 167774269
1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 134699717
(3aS,6aS)-2-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 56910356
[(3S)-3-(cyclopropylmethyl)-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]methanol
CID 97122572
(3R)-N-cyclopropyl-1-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidine-3-carboxamide
CID 95557835
N-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]cyclopentanecarboxamide
CID 118784232
ethane;1-(5-fluoro-4-methylpyrimidin-2-yl)pyrrolidin-3-ol
CID 144625422
1-[1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56880429
N-[[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
CID 70747840
3-[1-(5-fluoropyrimidin-2-yl)piperidin-3-yl]propanoic acid
CID 104605891
(S)-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]-phenylmethanol
CID 99974743
6-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 74241541

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid (CID 74249461) is 4-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid is CNc1nc(N2CCN(C(=O)CCC(=O)O)CC(O)C2)ncc1F.
What is the InChIKey of 4-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid?
The InChIKey is VKYMGXRKNCNEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN5O4/c1-16-13-10(15)6-17-14(18-13)20-5-4-19(7-9(21)8-20)11(22)2-3-12(23)24/h6,9,21H,2-5,7-8H2,1H3,(H,23,24)(H,16,17,18).
What are the key properties of 4-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid?
4-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid has a molecular weight of 341.34 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 74249461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).