N-(3-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide

C31H33FN10O2 — CID 166630518

IUPACN-(3-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCc1cc(Nc2cc(-c3cnn(CCN4CCOCC4)c3)nc(Nc3ccc(CC(=O)Nc4cccc(F)c4)cc3)n2)n[nH]1
InChIInChI=1S/C31H33FN10O2/c1-21-15-29(40-39-21)37-28-18-27(23-19-33-42(20-23)10-9-41-11-13-44-14-12-41)36-31(38-28)35-25-7-5-22(6-8-25)16-30(43)34-26-4-2-3-24(32)17-26/h2-8,15,17-20H,9-14,16H2,1H3,(H,34,43)(H3,35,36,37,38,39,40)
InChIKeyYWCGQLGQDLQSKO-UHFFFAOYSA-N
MW596.67 g/mol
LogP4.51
Rot. Bonds11

About N-(3-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide

N-(3-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 166630518) has the molecular formula C31H33FN10O2 and a molecular weight of 596.67 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID166630518
Molecular FormulaC31H33FN10O2
Molecular Weight596.67 g/mol
Exact Mass596.28
IUPAC NameN-(3-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide
SMILESCc1cc(Nc2cc(-c3cnn(CCN4CCOCC4)c3)nc(Nc3ccc(CC(=O)Nc4cccc(F)c4)cc3)n2)n[nH]1
InChIInChI=1S/C31H33FN10O2/c1-21-15-29(40-39-21)37-28-18-27(23-19-33-42(20-23)10-9-41-11-13-44-14-12-41)36-31(38-28)35-25-7-5-22(6-8-25)16-30(43)34-26-4-2-3-24(32)17-26/h2-8,15,17-20H,9-14,16H2,1H3,(H,34,43)(H3,35,36,37,38,39,40)
InChIKeyYWCGQLGQDLQSKO-UHFFFAOYSA-N
XLogP4.51
TPSA137.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.67
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-(3-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide (CID 166630518) is N-(3-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide is Cc1cc(Nc2cc(-c3cnn(CCN4CCOCC4)c3)nc(Nc3ccc(CC(=O)Nc4cccc(F)c4)cc3)n2)n[nH]1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is YWCGQLGQDLQSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN10O2/c1-21-15-29(40-39-21)37-28-18-27(23-19-33-42(20-23)10-9-41-11-13-44-14-12-41)36-31(38-28)35-25-7-5-22(6-8-25)16-30(43)34-26-4-2-3-24(32)17-26/h2-8,15,17-20H,9-14,16H2,1H3,(H,34,43)(H3,35,36,37,38,39,40).
What are the key properties of N-(3-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide?
N-(3-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 596.67 g/mol, XLogP of 4.51, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 166630518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).