N-[3-[6-amino-5-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

C31H31F2N5O2 — CID 170108002

IUPACN-[3-[6-amino-5-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESCc1c(NC(=O)c2ccc(C3CC3)cc2F)cc(F)cc1-c1ncnc(N)c1OCCN(C)Cc1ccccc1
InChIInChI=1S/C31H31F2N5O2/c1-19-25(15-23(32)16-27(19)37-31(39)24-11-10-22(14-26(24)33)21-8-9-21)28-29(30(34)36-18-35-28)40-13-12-38(2)17-20-6-4-3-5-7-20/h3-7,10-11,14-16,18,21H,8-9,12-13,17H2,1-2H3,(H,37,39)(H2,34,35,36)
InChIKeyARWVZKHGZMFVRZ-UHFFFAOYSA-N
MW543.62 g/mol
LogP5.95
Rot. Bonds10

About N-[3-[6-amino-5-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide

N-[3-[6-amino-5-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (PubChem CID 170108002) has the molecular formula C31H31F2N5O2 and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[3-[6-amino-5-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
PubChem CID170108002
Molecular FormulaC31H31F2N5O2
Molecular Weight543.62 g/mol
Exact Mass543.24
IUPAC NameN-[3-[6-amino-5-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide
SMILESCc1c(NC(=O)c2ccc(C3CC3)cc2F)cc(F)cc1-c1ncnc(N)c1OCCN(C)Cc1ccccc1
InChIInChI=1S/C31H31F2N5O2/c1-19-25(15-23(32)16-27(19)37-31(39)24-11-10-22(14-26(24)33)21-8-9-21)28-29(30(34)36-18-35-28)40-13-12-38(2)17-20-6-4-3-5-7-20/h3-7,10-11,14-16,18,21H,8-9,12-13,17H2,1-2H3,(H,37,39)(H2,34,35,36)
InChIKeyARWVZKHGZMFVRZ-UHFFFAOYSA-N
XLogP5.95
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The IUPAC name of N-[3-[6-amino-5-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide (CID 170108002) is N-[3-[6-amino-5-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide.
What is the SMILES notation for N-[3-[6-amino-5-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The canonical SMILES for N-[3-[6-amino-5-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is Cc1c(NC(=O)c2ccc(C3CC3)cc2F)cc(F)cc1-c1ncnc(N)c1OCCN(C)Cc1ccccc1.
What is the InChIKey of N-[3-[6-amino-5-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
The InChIKey is ARWVZKHGZMFVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O2/c1-19-25(15-23(32)16-27(19)37-31(39)24-11-10-22(14-26(24)33)21-8-9-21)28-29(30(34)36-18-35-28)40-13-12-38(2)17-20-6-4-3-5-7-20/h3-7,10-11,14-16,18,21H,8-9,12-13,17H2,1-2H3,(H,37,39)(H2,34,35,36).
What are the key properties of N-[3-[6-amino-5-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide?
N-[3-[6-amino-5-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide has a molecular weight of 543.62 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-[2-[benzyl(methyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-4-cyclopropyl-2-fluorobenzamide is sourced from PubChem (CID 170108002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).