2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]-5-fluoropyrimidine

C17H25FN6 — CID 50972624

IUPAC2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]-5-fluoropyrimidine
SMILESCc1nn(C(C)C)c(C)c1CN1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C17H25FN6/c1-12(2)24-14(4)16(13(3)21-24)11-22-5-7-23(8-6-22)17-19-9-15(18)10-20-17/h9-10,12H,5-8,11H2,1-4H3
InChIKeyMBQLRGYFJZDICX-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.33
Rot. Bonds4

About 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]-5-fluoropyrimidine

2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]-5-fluoropyrimidine (PubChem CID 50972624) has the molecular formula C17H25FN6 and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]-5-fluoropyrimidine
PubChem CID50972624
Molecular FormulaC17H25FN6
Molecular Weight332.43 g/mol
Exact Mass332.21
IUPAC Name2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]-5-fluoropyrimidine
SMILESCc1nn(C(C)C)c(C)c1CN1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C17H25FN6/c1-12(2)24-14(4)16(13(3)21-24)11-22-5-7-23(8-6-22)17-19-9-15(18)10-20-17/h9-10,12H,5-8,11H2,1-4H3
InChIKeyMBQLRGYFJZDICX-UHFFFAOYSA-N
XLogP2.33
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1-{[1-(4,6-dimethyl-2-pyrimidinyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)methyl]dimethylamine bis(trifluoroacetate)
CID 45205552
N-methyl-5-{[methyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)amino]methyl}-2-pyrimidinamine dihydrochloride
CID 56916230
N-[(6-methyl-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)methyl]pyrimidin-2-amine
CID 97516909
N,N-dimethyl-1-[2-[1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]pyrimidin-4-yl]methanamine
CID 110117141
N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
CID 91777622
7-(5-Fluoropyrimidin-2-yl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97404617
4-Methyl-2-(3,4,5-trimethylpyrazol-1-yl)pyrimidine
CID 13880918
N-cyclohexyl-5-[(1S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]ethyl]-N,4-dimethylpyrimidin-2-amine
CID 25545526
N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,6-dimethylpyrimidin-2-amine
CID 39817809
N-cyclohexyl-5-[(1S)-1-[(1-ethylpyrazol-4-yl)methylamino]ethyl]-N,4-dimethylpyrimidin-2-amine
CID 42566306
(1S)-1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 42566588
2-{4-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-5-chloropyrimidine
CID 50956386

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]-5-fluoropyrimidine?
The IUPAC name of 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]-5-fluoropyrimidine (CID 50972624) is 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]-5-fluoropyrimidine.
What is the SMILES notation for 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]-5-fluoropyrimidine?
The canonical SMILES for 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]-5-fluoropyrimidine is Cc1nn(C(C)C)c(C)c1CN1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]-5-fluoropyrimidine?
The InChIKey is MBQLRGYFJZDICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN6/c1-12(2)24-14(4)16(13(3)21-24)11-22-5-7-23(8-6-22)17-19-9-15(18)10-20-17/h9-10,12H,5-8,11H2,1-4H3.
What are the key properties of 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]-5-fluoropyrimidine?
2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]-5-fluoropyrimidine has a molecular weight of 332.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazin-1-yl]-5-fluoropyrimidine is sourced from PubChem (CID 50972624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).