5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-2-methylbenzamide

C32H33FN8O4 — CID 71130954

IUPAC5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(CF)c2)cc1C(=O)Nc1cnc(Nc2ccc(C(=O)N3CCN(CCO)CC3)nc2)nc1
InChIInChI=1S/C32H33FN8O4/c1-21-5-6-24(37-29(43)23-4-2-3-22(15-23)17-33)16-27(21)30(44)38-26-19-35-32(36-20-26)39-25-7-8-28(34-18-25)31(45)41-11-9-40(10-12-41)13-14-42/h2-8,15-16,18-20,42H,9-14,17H2,1H3,(H,37,43)(H,38,44)(H,35,36,39)
InChIKeyFFUHEAAOYAVZDW-UHFFFAOYSA-N
MW612.67 g/mol
LogP3.65
Rot. Bonds10

About 5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-2-methylbenzamide

5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-2-methylbenzamide (PubChem CID 71130954) has the molecular formula C32H33FN8O4 and a molecular weight of 612.67 g/mol. Its IUPAC name is 5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-2-methylbenzamide
PubChem CID71130954
Molecular FormulaC32H33FN8O4
Molecular Weight612.67 g/mol
Exact Mass612.26
IUPAC Name5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-2-methylbenzamide
SMILESCc1ccc(NC(=O)c2cccc(CF)c2)cc1C(=O)Nc1cnc(Nc2ccc(C(=O)N3CCN(CCO)CC3)nc2)nc1
InChIInChI=1S/C32H33FN8O4/c1-21-5-6-24(37-29(43)23-4-2-3-22(15-23)17-33)16-27(21)30(44)38-26-19-35-32(36-20-26)39-25-7-8-28(34-18-25)31(45)41-11-9-40(10-12-41)13-14-42/h2-8,15-16,18-20,42H,9-14,17H2,1H3,(H,37,43)(H,38,44)(H,35,36,39)
InChIKeyFFUHEAAOYAVZDW-UHFFFAOYSA-N
XLogP3.65
TPSA152.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.67
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-2-methylbenzamide?
The IUPAC name of 5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-2-methylbenzamide (CID 71130954) is 5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-2-methylbenzamide.
What is the SMILES notation for 5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-2-methylbenzamide?
The canonical SMILES for 5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-2-methylbenzamide is Cc1ccc(NC(=O)c2cccc(CF)c2)cc1C(=O)Nc1cnc(Nc2ccc(C(=O)N3CCN(CCO)CC3)nc2)nc1.
What is the InChIKey of 5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-2-methylbenzamide?
The InChIKey is FFUHEAAOYAVZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O4/c1-21-5-6-24(37-29(43)23-4-2-3-22(15-23)17-33)16-27(21)30(44)38-26-19-35-32(36-20-26)39-25-7-8-28(34-18-25)31(45)41-11-9-40(10-12-41)13-14-42/h2-8,15-16,18-20,42H,9-14,17H2,1H3,(H,37,43)(H,38,44)(H,35,36,39).
What are the key properties of 5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-2-methylbenzamide?
5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-2-methylbenzamide has a molecular weight of 612.67 g/mol, XLogP of 3.65, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(fluoromethyl)benzoyl]amino]-N-[2-[[6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3-pyridinyl]amino]pyrimidin-5-yl]-2-methylbenzamide is sourced from PubChem (CID 71130954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).