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

C23H23FN8 — CID 58075565

IUPAC2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1CNCC2c1ccccc1
InChIInChI=1S/C23H23FN8/c1-14-27-13-32(31-14)20-9-8-16(10-19(20)24)28-23-29-21-17(15-6-4-3-5-7-15)11-26-12-18(21)22(25-2)30-23/h3-10,13,17,26H,11-12H2,1-2H3,(H2,25,28,29,30)
InChIKeyPWBOZIJXGMMAKD-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.53
Rot. Bonds5

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

2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine (PubChem CID 58075565) has the molecular formula C23H23FN8 and a molecular weight of 430.49 g/mol. Its IUPAC name is 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
PubChem CID58075565
Molecular FormulaC23H23FN8
Molecular Weight430.49 g/mol
Exact Mass430.20
IUPAC Name2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1CNCC2c1ccccc1
InChIInChI=1S/C23H23FN8/c1-14-27-13-32(31-14)20-9-8-16(10-19(20)24)28-23-29-21-17(15-6-4-3-5-7-15)11-26-12-18(21)22(25-2)30-23/h3-10,13,17,26H,11-12H2,1-2H3,(H2,25,28,29,30)
InChIKeyPWBOZIJXGMMAKD-UHFFFAOYSA-N
XLogP3.53
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-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 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine (CID 58075565) is 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(-n3cnc(C)n3)c(F)c2)nc2c1CNCC2c1ccccc1.
What is the InChIKey of 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine?
The InChIKey is PWBOZIJXGMMAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8/c1-14-27-13-32(31-14)20-9-8-16(10-19(20)24)28-23-29-21-17(15-6-4-3-5-7-15)11-26-12-18(21)22(25-2)30-23/h3-10,13,17,26H,11-12H2,1-2H3,(H2,25,28,29,30).
What are the key properties of 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine?
2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 430.49 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-methyl-8-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).