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

C23H23ClF2N6O — CID 163209613

IUPAC3-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
SMILESO=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3F)n2)c1
InChIInChI=1S/C23H23ClF2N6O/c24-18-13-29-23(32-21(18)28-11-15-5-2-8-19(25)20(15)26)31-16-6-1-4-14(10-16)22(33)30-17-7-3-9-27-12-17/h1-2,4-6,8,10,13,17,27H,3,7,9,11-12H2,(H,30,33)(H2,28,29,31,32)
InChIKeyUXXUTKIEEMAKQM-UHFFFAOYSA-N
MW472.93 g/mol
LogP4.25
Rot. Bonds7

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

3-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide (PubChem CID 163209613) has the molecular formula C23H23ClF2N6O and a molecular weight of 472.93 g/mol. Its IUPAC name is 3-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide.

Molecular Properties

Compound Name3-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
PubChem CID163209613
Molecular FormulaC23H23ClF2N6O
Molecular Weight472.93 g/mol
Exact Mass472.16
IUPAC Name3-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
SMILESO=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3F)n2)c1
InChIInChI=1S/C23H23ClF2N6O/c24-18-13-29-23(32-21(18)28-11-15-5-2-8-19(25)20(15)26)31-16-6-1-4-14(10-16)22(33)30-17-7-3-9-27-12-17/h1-2,4-6,8,10,13,17,27H,3,7,9,11-12H2,(H,30,33)(H2,28,29,31,32)
InChIKeyUXXUTKIEEMAKQM-UHFFFAOYSA-N
XLogP4.25
TPSA90.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.25
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-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The IUPAC name of 3-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide (CID 163209613) is 3-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide.
What is the SMILES notation for 3-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The canonical SMILES for 3-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide is O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3F)n2)c1.
What is the InChIKey of 3-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The InChIKey is UXXUTKIEEMAKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N6O/c24-18-13-29-23(32-21(18)28-11-15-5-2-8-19(25)20(15)26)31-16-6-1-4-14(10-16)22(33)30-17-7-3-9-27-12-17/h1-2,4-6,8,10,13,17,27H,3,7,9,11-12H2,(H,30,33)(H2,28,29,31,32).
What are the key properties of 3-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
3-[[5-chloro-4-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide has a molecular weight of 472.93 g/mol, XLogP of 4.25, 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-[(2,3-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 163209613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).