3-fluoro-N-[4-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide

C33H37FN6O2 — CID 11570466

IUPAC3-fluoro-N-[4-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide
SMILESCN1CCCC1CCNc1nccc(Oc2ccc(NC(=O)c3cc(F)cc(N4CCCCC4)c3)c3ccccc23)n1
InChIInChI=1S/C33H37FN6O2/c1-39-17-7-8-25(39)13-15-35-33-36-16-14-31(38-33)42-30-12-11-29(27-9-3-4-10-28(27)30)37-32(41)23-20-24(34)22-26(21-23)40-18-5-2-6-19-40/h3-4,9-12,14,16,20-22,25H,2,5-8,13,15,17-19H2,1H3,(H,37,41)(H,35,36,38)
InChIKeyOLYDGHYQOUADFQ-UHFFFAOYSA-N
MW568.70 g/mol
LogP6.70
Rot. Bonds9

About 3-fluoro-N-[4-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide

3-fluoro-N-[4-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide (PubChem CID 11570466) has the molecular formula C33H37FN6O2 and a molecular weight of 568.70 g/mol. Its IUPAC name is 3-fluoro-N-[4-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide
PubChem CID11570466
Molecular FormulaC33H37FN6O2
Molecular Weight568.70 g/mol
Exact Mass568.30
IUPAC Name3-fluoro-N-[4-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide
SMILESCN1CCCC1CCNc1nccc(Oc2ccc(NC(=O)c3cc(F)cc(N4CCCCC4)c3)c3ccccc23)n1
InChIInChI=1S/C33H37FN6O2/c1-39-17-7-8-25(39)13-15-35-33-36-16-14-31(38-33)42-30-12-11-29(27-9-3-4-10-28(27)30)37-32(41)23-20-24(34)22-26(21-23)40-18-5-2-6-19-40/h3-4,9-12,14,16,20-22,25H,2,5-8,13,15,17-19H2,1H3,(H,37,41)(H,35,36,38)
InChIKeyOLYDGHYQOUADFQ-UHFFFAOYSA-N
XLogP6.70
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide?
The IUPAC name of 3-fluoro-N-[4-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide (CID 11570466) is 3-fluoro-N-[4-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide.
What is the SMILES notation for 3-fluoro-N-[4-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide?
The canonical SMILES for 3-fluoro-N-[4-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide is CN1CCCC1CCNc1nccc(Oc2ccc(NC(=O)c3cc(F)cc(N4CCCCC4)c3)c3ccccc23)n1.
What is the InChIKey of 3-fluoro-N-[4-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide?
The InChIKey is OLYDGHYQOUADFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O2/c1-39-17-7-8-25(39)13-15-35-33-36-16-14-31(38-33)42-30-12-11-29(27-9-3-4-10-28(27)30)37-32(41)23-20-24(34)22-26(21-23)40-18-5-2-6-19-40/h3-4,9-12,14,16,20-22,25H,2,5-8,13,15,17-19H2,1H3,(H,37,41)(H,35,36,38).
What are the key properties of 3-fluoro-N-[4-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide?
3-fluoro-N-[4-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide has a molecular weight of 568.70 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-4-yl]oxynaphthalen-1-yl]-5-piperidin-1-ylbenzamide is sourced from PubChem (CID 11570466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).