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

C23H24ClFN6O — CID 163209580

IUPAC3-[[5-chloro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
SMILESO=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3ccccc3F)n2)c1
InChIInChI=1S/C23H24ClFN6O/c24-19-14-28-23(31-21(19)27-12-16-5-1-2-9-20(16)25)30-17-7-3-6-15(11-17)22(32)29-18-8-4-10-26-13-18/h1-3,5-7,9,11,14,18,26H,4,8,10,12-13H2,(H,29,32)(H2,27,28,30,31)
InChIKeyPXBONSXTWWSBOJ-UHFFFAOYSA-N
MW454.94 g/mol
LogP4.11
Rot. Bonds7

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

3-[[5-chloro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide (PubChem CID 163209580) has the molecular formula C23H24ClFN6O and a molecular weight of 454.94 g/mol. Its IUPAC name is 3-[[5-chloro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide.

Molecular Properties

Compound Name3-[[5-chloro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
PubChem CID163209580
Molecular FormulaC23H24ClFN6O
Molecular Weight454.94 g/mol
Exact Mass454.17
IUPAC Name3-[[5-chloro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
SMILESO=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3ccccc3F)n2)c1
InChIInChI=1S/C23H24ClFN6O/c24-19-14-28-23(31-21(19)27-12-16-5-1-2-9-20(16)25)30-17-7-3-6-15(11-17)22(32)29-18-8-4-10-26-13-18/h1-3,5-7,9,11,14,18,26H,4,8,10,12-13H2,(H,29,32)(H2,27,28,30,31)
InChIKeyPXBONSXTWWSBOJ-UHFFFAOYSA-N
XLogP4.11
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The IUPAC name of 3-[[5-chloro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide (CID 163209580) is 3-[[5-chloro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide.
What is the SMILES notation for 3-[[5-chloro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The canonical SMILES for 3-[[5-chloro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide is O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3ccccc3F)n2)c1.
What is the InChIKey of 3-[[5-chloro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The InChIKey is PXBONSXTWWSBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O/c24-19-14-28-23(31-21(19)27-12-16-5-1-2-9-20(16)25)30-17-7-3-6-15(11-17)22(32)29-18-8-4-10-26-13-18/h1-3,5-7,9,11,14,18,26H,4,8,10,12-13H2,(H,29,32)(H2,27,28,30,31).
What are the key properties of 3-[[5-chloro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
3-[[5-chloro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide has a molecular weight of 454.94 g/mol, XLogP of 4.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 163209580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).