[1-(4-amino-5-fluoropyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazol-2-yl]methanone

C20H25FN6O — CID 146251390

IUPAC[1-(4-amino-5-fluoropyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazol-2-yl]methanone
SMILESC=C(/C=C\C=C/C)[C@@H]1CC=NN1C(=O)C1CCN(c2ncc(F)c(N)n2)CC1
InChIInChI=1S/C20H25FN6O/c1-3-4-5-6-14(2)17-7-10-24-27(17)19(28)15-8-11-26(12-9-15)20-23-13-16(21)18(22)25-20/h3-6,10,13,15,17H,2,7-9,11-12H2,1H3,(H2,22,23,25)/b4-3-,6-5-/t17-/m0/s1
InChIKeyOSLXTXBTUUYKFN-JQZIQGNQSA-N
MW384.46 g/mol
LogP2.69
Rot. Bonds5

About [1-(4-amino-5-fluoropyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazol-2-yl]methanone

[1-(4-amino-5-fluoropyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 146251390) has the molecular formula C20H25FN6O and a molecular weight of 384.46 g/mol. Its IUPAC name is [1-(4-amino-5-fluoropyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name[1-(4-amino-5-fluoropyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazol-2-yl]methanone
PubChem CID146251390
Molecular FormulaC20H25FN6O
Molecular Weight384.46 g/mol
Exact Mass384.21
IUPAC Name[1-(4-amino-5-fluoropyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazol-2-yl]methanone
SMILESC=C(/C=C\C=C/C)[C@@H]1CC=NN1C(=O)C1CCN(c2ncc(F)c(N)n2)CC1
InChIInChI=1S/C20H25FN6O/c1-3-4-5-6-14(2)17-7-10-24-27(17)19(28)15-8-11-26(12-9-15)20-23-13-16(21)18(22)25-20/h3-6,10,13,15,17H,2,7-9,11-12H2,1H3,(H2,22,23,25)/b4-3-,6-5-/t17-/m0/s1
InChIKeyOSLXTXBTUUYKFN-JQZIQGNQSA-N
XLogP2.69
TPSA87.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-5-fluoropyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of [1-(4-amino-5-fluoropyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazol-2-yl]methanone (CID 146251390) is [1-(4-amino-5-fluoropyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for [1-(4-amino-5-fluoropyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for [1-(4-amino-5-fluoropyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazol-2-yl]methanone is C=C(/C=C\C=C/C)[C@@H]1CC=NN1C(=O)C1CCN(c2ncc(F)c(N)n2)CC1.
What is the InChIKey of [1-(4-amino-5-fluoropyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is OSLXTXBTUUYKFN-JQZIQGNQSA-N. The full InChI is InChI=1S/C20H25FN6O/c1-3-4-5-6-14(2)17-7-10-24-27(17)19(28)15-8-11-26(12-9-15)20-23-13-16(21)18(22)25-20/h3-6,10,13,15,17H,2,7-9,11-12H2,1H3,(H2,22,23,25)/b4-3-,6-5-/t17-/m0/s1.
What are the key properties of [1-(4-amino-5-fluoropyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazol-2-yl]methanone?
[1-(4-amino-5-fluoropyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 384.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-5-fluoropyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 146251390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).