4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine

C24H25FN8 — CID 58075360

IUPAC4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1CNCC2c1ccccc1
InChIInChI=1S/C24H25FN8/c1-3-27-23-19-13-26-12-18(16-7-5-4-6-8-16)22(19)30-24(31-23)29-17-9-10-21(20(25)11-17)33-14-28-15(2)32-33/h4-11,14,18,26H,3,12-13H2,1-2H3,(H2,27,29,30,31)
InChIKeyIHLHOGJRRRXLSV-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.92
Rot. Bonds6

About 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine

4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine (PubChem CID 58075360) has the molecular formula C24H25FN8 and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
PubChem CID58075360
Molecular FormulaC24H25FN8
Molecular Weight444.52 g/mol
Exact Mass444.22
IUPAC Name4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1CNCC2c1ccccc1
InChIInChI=1S/C24H25FN8/c1-3-27-23-19-13-26-12-18(16-7-5-4-6-8-16)22(19)30-24(31-23)29-17-9-10-21(20(25)11-17)33-14-28-15(2)32-33/h4-11,14,18,26H,3,12-13H2,1-2H3,(H2,27,29,30,31)
InChIKeyIHLHOGJRRRXLSV-UHFFFAOYSA-N
XLogP3.92
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

Unc569
CID 53355503
5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
CID 146680833
5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
CID 146681117
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066096
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
3-(Naphthalen-1-Ylmethyl)-1-(Piperidin-4-Ylmethyl)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 46398830
1[2(3Fluorophenyl)5H,6H,7H,8Hpyrazolo[3,2b]quinazolin9yl]piperazine (Inh 6)
CID 1441765
Pyrazolo[1,5-b]pyridazine deriv. 63
CID 6539405
Pyrazolo[1,5-b]pyridazine deriv. 89
CID 6539431
4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine
CID 6539440
3-(6-{[(1s)-1-(4-Fluorophenyl)ethyl]amino}pyrimidin-4-Yl)pyrazolo[1,5-A]pyrimidin-2-Amine
CID 44159834
kinase inhibitor 2 [PMID: 30199702]
CID 134813913

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine (CID 58075360) is 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine is CCNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1CNCC2c1ccccc1.
What is the InChIKey of 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine?
The InChIKey is IHLHOGJRRRXLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8/c1-3-27-23-19-13-26-12-18(16-7-5-4-6-8-16)22(19)30-24(31-23)29-17-9-10-21(20(25)11-17)33-14-28-15(2)32-33/h4-11,14,18,26H,3,12-13H2,1-2H3,(H2,27,29,30,31).
What are the key properties of 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine?
4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 444.52 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).