tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C30H37ClF2N8O4S — CID 129090924

About tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 129090924) has the molecular formula C30H37ClF2N8O4S and a molecular weight of 679.19 g/mol. Its IUPAC name is tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 129090924
• Molecular Formula: C30H37ClF2N8O4S
• Molecular Weight: 679.19 g/mol
• Exact Mass: 678.23
• IUPAC Name: tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: CCC(F)(F)c1cc(NC(=O)c2cnc(C(C)NC(=O)c3cc(NCC4CCN(C(=O)OC(C)(C)C)CC4)ncn3)s2)ncc1Cl
• InChI: InChI=1S/C30H37ClF2N8O4S/c1-6-30(32,33)19-11-24(35-14-20(19)31)40-26(43)22-15-36-27(46-22)17(2)39-25(42)21-12-23(38-16-37-21)34-13-18-7-9-41(10-8-18)28(44)45-29(3,4)5/h11-12,14-18H,6-10,13H2,1-5H3,(H,39,42)(H,34,37,38)(H,35,40,43)
• InChIKey: HJVPMUHQYRCLDV-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 151.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.19
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 129090924) is tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CCC(F)(F)c1cc(NC(=O)c2cnc(C(C)NC(=O)c3cc(NCC4CCN(C(=O)OC(C)(C)C)CC4)ncn3)s2)ncc1Cl.

What is the InChIKey of tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is HJVPMUHQYRCLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClF2N8O4S/c1-6-30(32,33)19-11-24(35-14-20(19)31)40-26(43)22-15-36-27(46-22)17(2)39-25(42)21-12-23(38-16-37-21)34-13-18-7-9-41(10-8-18)28(44)45-29(3,4)5/h11-12,14-18H,6-10,13H2,1-5H3,(H,39,42)(H,34,37,38)(H,35,40,43).

What are the key properties of tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 679.19 g/mol, XLogP of 6.29, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[6-[1-[5-[[5-chloro-4-(1,1-difluoropropyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]ethylcarbamoyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 129090924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).