[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone

C22H26FN7O — CID 122351720

IUPAC[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
SMILESCCNc1cc(N2CCN(C(=O)c3cc(-c4ccc(F)cc4)nn3C)CC2)nc(C)n1
InChIInChI=1S/C22H26FN7O/c1-4-24-20-14-21(26-15(2)25-20)29-9-11-30(12-10-29)22(31)19-13-18(27-28(19)3)16-5-7-17(23)8-6-16/h5-8,13-14H,4,9-12H2,1-3H3,(H,24,25,26)
InChIKeyGBHAKBVBWSGBDU-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.72
Rot. Bonds5

About [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone

[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone (PubChem CID 122351720) has the molecular formula C22H26FN7O and a molecular weight of 423.50 g/mol. Its IUPAC name is [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
PubChem CID122351720
Molecular FormulaC22H26FN7O
Molecular Weight423.50 g/mol
Exact Mass423.22
IUPAC Name[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
SMILESCCNc1cc(N2CCN(C(=O)c3cc(-c4ccc(F)cc4)nn3C)CC2)nc(C)n1
InChIInChI=1S/C22H26FN7O/c1-4-24-20-14-21(26-15(2)25-20)29-9-11-30(12-10-29)22(31)19-13-18(27-28(19)3)16-5-7-17(23)8-6-16/h5-8,13-14H,4,9-12H2,1-3H3,(H,24,25,26)
InChIKeyGBHAKBVBWSGBDU-UHFFFAOYSA-N
XLogP2.72
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122339011
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122341598
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122349110
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122351406
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(5,6,7,8-tetrahydrocinnolin-3-yl)piperazin-1-yl]methanone
CID 91818384
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 122324623
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 42758562
1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 122351688
(E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122351801
1-methyl-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-phenylpyrazole-5-carboxamide
CID 122293843
N-ethyl-6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methylpyrimidin-4-amine
CID 122351832
[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 122351605

Frequently Asked Questions

What is the IUPAC name of [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
The IUPAC name of [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone (CID 122351720) is [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone.
What is the SMILES notation for [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
The canonical SMILES for [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone is CCNc1cc(N2CCN(C(=O)c3cc(-c4ccc(F)cc4)nn3C)CC2)nc(C)n1.
What is the InChIKey of [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
The InChIKey is GBHAKBVBWSGBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O/c1-4-24-20-14-21(26-15(2)25-20)29-9-11-30(12-10-29)22(31)19-13-18(27-28(19)3)16-5-7-17(23)8-6-16/h5-8,13-14H,4,9-12H2,1-3H3,(H,24,25,26).
What are the key properties of [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone has a molecular weight of 423.50 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone is sourced from PubChem (CID 122351720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).