4-[4-[(E)-3-[4-[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-2-amine

C37H40FN7O — CID 20578985

IUPAC4-[4-[(E)-3-[4-[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-2-amine
SMILESCc1ccc(CNc2nccc(-n3ncc(/C=C/CN4CCN(c5cc(F)cc(OCc6ccc(C)cc6)c5)CC4)c3C)n2)cc1
InChIInChI=1S/C37H40FN7O/c1-27-6-10-30(11-7-27)24-40-37-39-15-14-36(42-37)45-29(3)32(25-41-45)5-4-16-43-17-19-44(20-18-43)34-21-33(38)22-35(23-34)46-26-31-12-8-28(2)9-13-31/h4-15,21-23,25H,16-20,24,26H2,1-3H3,(H,39,40,42)/b5-4+
InChIKeyPYTDVWNCJUROTJ-SNAWJCMRSA-N
MW617.77 g/mol
LogP6.75
Rot. Bonds11

About 4-[4-[(E)-3-[4-[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-2-amine

4-[4-[(E)-3-[4-[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-2-amine (PubChem CID 20578985) has the molecular formula C37H40FN7O and a molecular weight of 617.77 g/mol. Its IUPAC name is 4-[4-[(E)-3-[4-[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[(E)-3-[4-[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-2-amine
PubChem CID20578985
Molecular FormulaC37H40FN7O
Molecular Weight617.77 g/mol
Exact Mass617.33
IUPAC Name4-[4-[(E)-3-[4-[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-2-amine
SMILESCc1ccc(CNc2nccc(-n3ncc(/C=C/CN4CCN(c5cc(F)cc(OCc6ccc(C)cc6)c5)CC4)c3C)n2)cc1
InChIInChI=1S/C37H40FN7O/c1-27-6-10-30(11-7-27)24-40-37-39-15-14-36(42-37)45-29(3)32(25-41-45)5-4-16-43-17-19-44(20-18-43)34-21-33(38)22-35(23-34)46-26-31-12-8-28(2)9-13-31/h4-15,21-23,25H,16-20,24,26H2,1-3H3,(H,39,40,42)/b5-4+
InChIKeyPYTDVWNCJUROTJ-SNAWJCMRSA-N
XLogP6.75
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.77
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(E)-3-[4-[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-2-amine with MolForge

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Related Compounds

AZ-Tak1
CID 71543324
Pyrazolo[1,5-b]pyridazine deriv. 42
CID 6539384
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611462
(1E)-1-({4-[(4-fluorophenyl)methoxy]phenyl}methylidene)-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91068408
({4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]phenyl}methyl)dimethylamine
CID 91454879
US9765058, Example 2-2-10
CID 86580572
5-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 655783
N-[(E)-[4-[(dimethylamino)methyl]phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604953
N-[(E)-[4-(ethylaminomethyl)phenyl]methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604954
N-butyl-4-[7-(2-fluoroethoxy)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 10159318
N-cyclopentyl-3-[2-(cyclopentylamino)-4-pyrimidinyl]-7-ethoxy-2-(4-fluorophenyl)pyrazolo[1,5-alpha]pyridin-5-amine
CID 10163981

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-[4-[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[(E)-3-[4-[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-2-amine (CID 20578985) is 4-[4-[(E)-3-[4-[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[(E)-3-[4-[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[(E)-3-[4-[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-2-amine is Cc1ccc(CNc2nccc(-n3ncc(/C=C/CN4CCN(c5cc(F)cc(OCc6ccc(C)cc6)c5)CC4)c3C)n2)cc1.
What is the InChIKey of 4-[4-[(E)-3-[4-[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-2-amine?
The InChIKey is PYTDVWNCJUROTJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C37H40FN7O/c1-27-6-10-30(11-7-27)24-40-37-39-15-14-36(42-37)45-29(3)32(25-41-45)5-4-16-43-17-19-44(20-18-43)34-21-33(38)22-35(23-34)46-26-31-12-8-28(2)9-13-31/h4-15,21-23,25H,16-20,24,26H2,1-3H3,(H,39,40,42)/b5-4+.
What are the key properties of 4-[4-[(E)-3-[4-[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-2-amine?
4-[4-[(E)-3-[4-[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-2-amine has a molecular weight of 617.77 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-[4-[3-fluoro-5-[(4-methylphenyl)methoxy]phenyl]piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 20578985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).