3-[[5-chloro-4-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide

C26H28ClFN6O — CID 163209583

IUPAC3-[[5-chloro-4-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
SMILESO=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(N3CCCC3c3cccc(F)c3)n2)c1
InChIInChI=1S/C26H28ClFN6O/c27-22-16-30-26(33-24(22)34-12-4-10-23(34)17-5-1-7-19(28)13-17)32-20-8-2-6-18(14-20)25(35)31-21-9-3-11-29-15-21/h1-2,5-8,13-14,16,21,23,29H,3-4,9-12,15H2,(H,31,35)(H,30,32,33)
InChIKeyNOWAWLXYDFVEIE-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.84
Rot. Bonds6

About 3-[[5-chloro-4-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide

3-[[5-chloro-4-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide (PubChem CID 163209583) has the molecular formula C26H28ClFN6O and a molecular weight of 495.00 g/mol. Its IUPAC name is 3-[[5-chloro-4-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide.

Molecular Properties

Compound Name3-[[5-chloro-4-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
PubChem CID163209583
Molecular FormulaC26H28ClFN6O
Molecular Weight495.00 g/mol
Exact Mass494.20
IUPAC Name3-[[5-chloro-4-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
SMILESO=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(N3CCCC3c3cccc(F)c3)n2)c1
InChIInChI=1S/C26H28ClFN6O/c27-22-16-30-26(33-24(22)34-12-4-10-23(34)17-5-1-7-19(28)13-17)32-20-8-2-6-18(14-20)25(35)31-21-9-3-11-29-15-21/h1-2,5-8,13-14,16,21,23,29H,3-4,9-12,15H2,(H,31,35)(H,30,32,33)
InChIKeyNOWAWLXYDFVEIE-UHFFFAOYSA-N
XLogP4.84
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The IUPAC name of 3-[[5-chloro-4-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide (CID 163209583) is 3-[[5-chloro-4-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide.
What is the SMILES notation for 3-[[5-chloro-4-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The canonical SMILES for 3-[[5-chloro-4-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide is O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(N3CCCC3c3cccc(F)c3)n2)c1.
What is the InChIKey of 3-[[5-chloro-4-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The InChIKey is NOWAWLXYDFVEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O/c27-22-16-30-26(33-24(22)34-12-4-10-23(34)17-5-1-7-19(28)13-17)32-20-8-2-6-18(14-20)25(35)31-21-9-3-11-29-15-21/h1-2,5-8,13-14,16,21,23,29H,3-4,9-12,15H2,(H,31,35)(H,30,32,33).
What are the key properties of 3-[[5-chloro-4-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
3-[[5-chloro-4-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide has a molecular weight of 495.00 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[2-(3-fluorophenyl)pyrrolidin-1-yl]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 163209583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).