2-N-[2-fluoro-4-methoxy-3-(5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine

C20H24FN7O — CID 155175835

IUPAC2-N-[2-fluoro-4-methoxy-3-(5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
SMILESCNc1cc(C)nc(Nc2ccc(OC)c(-n3cc4c(n3)CCCNC4)c2F)n1
InChIInChI=1S/C20H24FN7O/c1-12-9-17(22-2)26-20(24-12)25-15-6-7-16(29-3)19(18(15)21)28-11-13-10-23-8-4-5-14(13)27-28/h6-7,9,11,23H,4-5,8,10H2,1-3H3,(H2,22,24,25,26)
InChIKeyPJOKZRAKOHEWFE-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.94
Rot. Bonds5

About 2-N-[2-fluoro-4-methoxy-3-(5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine

2-N-[2-fluoro-4-methoxy-3-(5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine (PubChem CID 155175835) has the molecular formula C20H24FN7O and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-N-[2-fluoro-4-methoxy-3-(5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-fluoro-4-methoxy-3-(5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
PubChem CID155175835
Molecular FormulaC20H24FN7O
Molecular Weight397.46 g/mol
Exact Mass397.20
IUPAC Name2-N-[2-fluoro-4-methoxy-3-(5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
SMILESCNc1cc(C)nc(Nc2ccc(OC)c(-n3cc4c(n3)CCCNC4)c2F)n1
InChIInChI=1S/C20H24FN7O/c1-12-9-17(22-2)26-20(24-12)25-15-6-7-16(29-3)19(18(15)21)28-11-13-10-23-8-4-5-14(13)27-28/h6-7,9,11,23H,4-5,8,10H2,1-3H3,(H2,22,24,25,26)
InChIKeyPJOKZRAKOHEWFE-UHFFFAOYSA-N
XLogP2.94
TPSA88.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-[2-fluoro-4-methoxy-3-(5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-(2-fluoro-4-methoxy-3-pyrazol-1-ylphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 151454764
2-N-(2-chloro-4-methoxy-3-pyrazol-1-ylphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146554185
tert-butyl N-[[1-[2-fluoro-6-methoxy-3-[[4-methyl-6-(methylamino)pyrimidin-2-yl]amino]phenyl]triazol-4-yl]methyl]-N-methylcarbamate
CID 154632214
2-N-[4-methoxy-3-[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-2-yl]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146339161
2-N-[4-methoxy-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146338952
2-N-[4-methoxy-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146339135
2-N-[4-methoxy-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146338924
2-N-(3-hydrazinyl-4-methoxyphenyl)-4-N,6-dimethylpyrimidine-2,4-diamine
CID 135154230
2-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 162651371
4-N-(2,5-dimethoxyphenyl)-2-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929390
2-N-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146397993
2-N-[3-[4-(aminomethyl)pyrazol-1-yl]-4-methoxyphenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146315861

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-fluoro-4-methoxy-3-(5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-fluoro-4-methoxy-3-(5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine (CID 155175835) is 2-N-[2-fluoro-4-methoxy-3-(5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-fluoro-4-methoxy-3-(5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-fluoro-4-methoxy-3-(5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine is CNc1cc(C)nc(Nc2ccc(OC)c(-n3cc4c(n3)CCCNC4)c2F)n1.
What is the InChIKey of 2-N-[2-fluoro-4-methoxy-3-(5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine?
The InChIKey is PJOKZRAKOHEWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN7O/c1-12-9-17(22-2)26-20(24-12)25-15-6-7-16(29-3)19(18(15)21)28-11-13-10-23-8-4-5-14(13)27-28/h6-7,9,11,23H,4-5,8,10H2,1-3H3,(H2,22,24,25,26).
What are the key properties of 2-N-[2-fluoro-4-methoxy-3-(5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine?
2-N-[2-fluoro-4-methoxy-3-(5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine has a molecular weight of 397.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-fluoro-4-methoxy-3-(5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepin-2-yl)phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 155175835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).