[4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone

C25H25FN6O — CID 88572067

IUPAC[4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2ccc(-c3ncnc(CC)c3-c3ccc(N)nc3)cc2F)CC1
InChIInChI=1S/C25H25FN6O/c1-3-9-31-10-12-32(13-11-31)25(33)19-7-5-17(14-20(19)26)24-23(21(4-2)29-16-30-24)18-6-8-22(27)28-15-18/h1,5-8,14-16H,4,9-13H2,2H3,(H2,27,28)
InChIKeyQBUGOEHTVFWDDQ-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.88
Rot. Bonds5

About [4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone

[4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone (PubChem CID 88572067) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is [4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
PubChem CID88572067
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name[4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2ccc(-c3ncnc(CC)c3-c3ccc(N)nc3)cc2F)CC1
InChIInChI=1S/C25H25FN6O/c1-3-9-31-10-12-32(13-11-31)25(33)19-7-5-17(14-20(19)26)24-23(21(4-2)29-16-30-24)18-6-8-22(27)28-15-18/h1,5-8,14-16H,4,9-13H2,2H3,(H2,27,28)
InChIKeyQBUGOEHTVFWDDQ-UHFFFAOYSA-N
XLogP2.88
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 53354249
2-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 58072858
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 58073075
[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorophenyl]-(4-ethylpiperazin-1-yl)methanone
CID 46932206
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
CID 58072834
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 58072608
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone
CID 76687271
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 58072953
tert-butyl N-[7-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]-7-azaspiro[3.5]nonan-2-yl]carbamate
CID 58072946
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-butylpiperazin-1-yl)methanone
CID 53353761
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-butylpiperazin-1-yl)methanone
CID 58072672
[4-[6-ethyl-5-[2-[6-(methylamino)-3-pyridinyl]ethynyl]pyrimidin-4-yl]-2-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
CID 53354252

Frequently Asked Questions

What is the IUPAC name of [4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone (CID 88572067) is [4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone is C#CCN1CCN(C(=O)c2ccc(-c3ncnc(CC)c3-c3ccc(N)nc3)cc2F)CC1.
What is the InChIKey of [4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
The InChIKey is QBUGOEHTVFWDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-3-9-31-10-12-32(13-11-31)25(33)19-7-5-17(14-20(19)26)24-23(21(4-2)29-16-30-24)18-6-8-22(27)28-15-18/h1,5-8,14-16H,4,9-13H2,2H3,(H2,27,28).
What are the key properties of [4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone?
[4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone has a molecular weight of 444.51 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(6-amino-3-pyridinyl)-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone is sourced from PubChem (CID 88572067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).