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

C23H23ClF2N6O — CID 163209590

IUPAC3-[[5-chloro-4-[(2,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
SMILESO=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3cc(F)ccc3F)n2)c1
InChIInChI=1S/C23H23ClF2N6O/c24-19-13-29-23(32-21(19)28-11-15-9-16(25)6-7-20(15)26)31-17-4-1-3-14(10-17)22(33)30-18-5-2-8-27-12-18/h1,3-4,6-7,9-10,13,18,27H,2,5,8,11-12H2,(H,30,33)(H2,28,29,31,32)
InChIKeyWBRGDQWSHDHHER-UHFFFAOYSA-N
MW472.93 g/mol
LogP4.25
Rot. Bonds7

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

3-[[5-chloro-4-[(2,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide (PubChem CID 163209590) has the molecular formula C23H23ClF2N6O and a molecular weight of 472.93 g/mol. Its IUPAC name is 3-[[5-chloro-4-[(2,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide.

Molecular Properties

Compound Name3-[[5-chloro-4-[(2,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
PubChem CID163209590
Molecular FormulaC23H23ClF2N6O
Molecular Weight472.93 g/mol
Exact Mass472.16
IUPAC Name3-[[5-chloro-4-[(2,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide
SMILESO=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3cc(F)ccc3F)n2)c1
InChIInChI=1S/C23H23ClF2N6O/c24-19-13-29-23(32-21(19)28-11-15-9-16(25)6-7-20(15)26)31-17-4-1-3-14(10-17)22(33)30-18-5-2-8-27-12-18/h1,3-4,6-7,9-10,13,18,27H,2,5,8,11-12H2,(H,30,33)(H2,28,29,31,32)
InChIKeyWBRGDQWSHDHHER-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-[(2,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The IUPAC name of 3-[[5-chloro-4-[(2,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide (CID 163209590) is 3-[[5-chloro-4-[(2,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide.
What is the SMILES notation for 3-[[5-chloro-4-[(2,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The canonical SMILES for 3-[[5-chloro-4-[(2,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide is O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3cc(F)ccc3F)n2)c1.
What is the InChIKey of 3-[[5-chloro-4-[(2,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
The InChIKey is WBRGDQWSHDHHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N6O/c24-19-13-29-23(32-21(19)28-11-15-9-16(25)6-7-20(15)26)31-17-4-1-3-14(10-17)22(33)30-18-5-2-8-27-12-18/h1,3-4,6-7,9-10,13,18,27H,2,5,8,11-12H2,(H,30,33)(H2,28,29,31,32).
What are the key properties of 3-[[5-chloro-4-[(2,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide?
3-[[5-chloro-4-[(2,5-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-[(2,5-difluorophenyl)methylamino]pyrimidin-2-yl]amino]-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 163209590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).