4-N-ethyl-2-N-[5-methyl-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C20H29F3N8 — CID 140943573

IUPAC4-N-ethyl-2-N-[5-methyl-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cnn(C3CC(N4CCN(C)CC4)C3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C20H29F3N8/c1-4-24-18-16(20(21,22)23)11-25-19(28-18)27-17-12-26-31(13(17)2)15-9-14(10-15)30-7-5-29(3)6-8-30/h11-12,14-15H,4-10H2,1-3H3,(H2,24,25,27,28)
InChIKeyGAPDILAYSGWRCX-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.13
Rot. Bonds6

About 4-N-ethyl-2-N-[5-methyl-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-ethyl-2-N-[5-methyl-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 140943573) has the molecular formula C20H29F3N8 and a molecular weight of 438.50 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[5-methyl-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-[5-methyl-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID140943573
Molecular FormulaC20H29F3N8
Molecular Weight438.50 g/mol
Exact Mass438.25
IUPAC Name4-N-ethyl-2-N-[5-methyl-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2cnn(C3CC(N4CCN(C)CC4)C3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C20H29F3N8/c1-4-24-18-16(20(21,22)23)11-25-19(28-18)27-17-12-26-31(13(17)2)15-9-14(10-15)30-7-5-29(3)6-8-30/h11-12,14-15H,4-10H2,1-3H3,(H2,24,25,27,28)
InChIKeyGAPDILAYSGWRCX-UHFFFAOYSA-N
XLogP3.13
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Dnl-201
CID 69093374
2-Methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69092949
3-[3-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 67814206
2-Methyl-1-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
CID 67817055
3-[5-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 67818467
2-N-(1-ethyl-3-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67988921
2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylpropanamide
CID 69081779
2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69081998
N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
CID 69083959
2-N-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69085771
4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093006
4-N-methyl-2-N-[5-methyl-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093113

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[5-methyl-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-[5-methyl-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 140943573) is 4-N-ethyl-2-N-[5-methyl-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-[5-methyl-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-[5-methyl-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCNc1nc(Nc2cnn(C3CC(N4CCN(C)CC4)C3)c2C)ncc1C(F)(F)F.
What is the InChIKey of 4-N-ethyl-2-N-[5-methyl-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is GAPDILAYSGWRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N8/c1-4-24-18-16(20(21,22)23)11-25-19(28-18)27-17-12-26-31(13(17)2)15-9-14(10-15)30-7-5-29(3)6-8-30/h11-12,14-15H,4-10H2,1-3H3,(H2,24,25,27,28).
What are the key properties of 4-N-ethyl-2-N-[5-methyl-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-ethyl-2-N-[5-methyl-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 438.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-[5-methyl-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 140943573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).