[3-[(4-amino-1,3-thiazol-2-yl)methylamino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone

C26H27FN8OS — CID 68586606

IUPAC[3-[(4-amino-1,3-thiazol-2-yl)methylamino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone
SMILESNc1csc(CNC2CCCN(C(=O)c3ccc(Nc4nccc(Nc5ccc(F)cc5)n4)cc3)C2)n1
InChIInChI=1S/C26H27FN8OS/c27-18-5-9-19(10-6-18)31-23-11-12-29-26(34-23)32-20-7-3-17(4-8-20)25(36)35-13-1-2-21(15-35)30-14-24-33-22(28)16-37-24/h3-12,16,21,30H,1-2,13-15,28H2,(H2,29,31,32,34)
InChIKeyBXFYRQPZNYRAJO-UHFFFAOYSA-N
MW518.62 g/mol
LogP4.54
Rot. Bonds8

About [3-[(4-amino-1,3-thiazol-2-yl)methylamino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone

[3-[(4-amino-1,3-thiazol-2-yl)methylamino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 68586606) has the molecular formula C26H27FN8OS and a molecular weight of 518.62 g/mol. Its IUPAC name is [3-[(4-amino-1,3-thiazol-2-yl)methylamino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name[3-[(4-amino-1,3-thiazol-2-yl)methylamino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID68586606
Molecular FormulaC26H27FN8OS
Molecular Weight518.62 g/mol
Exact Mass518.20
IUPAC Name[3-[(4-amino-1,3-thiazol-2-yl)methylamino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone
SMILESNc1csc(CNC2CCCN(C(=O)c3ccc(Nc4nccc(Nc5ccc(F)cc5)n4)cc3)C2)n1
InChIInChI=1S/C26H27FN8OS/c27-18-5-9-19(10-6-18)31-23-11-12-29-26(34-23)32-20-7-3-17(4-8-20)25(36)35-13-1-2-21(15-35)30-14-24-33-22(28)16-37-24/h3-12,16,21,30H,1-2,13-15,28H2,(H2,29,31,32,34)
InChIKeyBXFYRQPZNYRAJO-UHFFFAOYSA-N
XLogP4.54
TPSA121.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-amino-1,3-thiazol-2-yl)methylamino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of [3-[(4-amino-1,3-thiazol-2-yl)methylamino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone (CID 68586606) is [3-[(4-amino-1,3-thiazol-2-yl)methylamino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for [3-[(4-amino-1,3-thiazol-2-yl)methylamino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for [3-[(4-amino-1,3-thiazol-2-yl)methylamino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone is Nc1csc(CNC2CCCN(C(=O)c3ccc(Nc4nccc(Nc5ccc(F)cc5)n4)cc3)C2)n1.
What is the InChIKey of [3-[(4-amino-1,3-thiazol-2-yl)methylamino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is BXFYRQPZNYRAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8OS/c27-18-5-9-19(10-6-18)31-23-11-12-29-26(34-23)32-20-7-3-17(4-8-20)25(36)35-13-1-2-21(15-35)30-14-24-33-22(28)16-37-24/h3-12,16,21,30H,1-2,13-15,28H2,(H2,29,31,32,34).
What are the key properties of [3-[(4-amino-1,3-thiazol-2-yl)methylamino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone?
[3-[(4-amino-1,3-thiazol-2-yl)methylamino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 518.62 g/mol, XLogP of 4.54, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-amino-1,3-thiazol-2-yl)methylamino]piperidin-1-yl]-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 68586606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).