tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate

C32H38F2N8O4 — CID 138571189

About tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 138571189) has the molecular formula C32H38F2N8O4 and a molecular weight of 636.70 g/mol. Its IUPAC name is tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
• PubChem CID: 138571189
• Molecular Formula: C32H38F2N8O4
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.30
• IUPAC Name: tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
• SMILES: COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C32H38F2N8O4/c1-31(2,3)46-30(43)42-11-10-26(32(33,34)19-42)45-25-8-6-21(16-22(25)18-35)23-17-28(37-20-36-23)38-27-9-7-24(29(39-27)44-5)41-14-12-40(4)13-15-41/h6-9,16-17,20,26H,10-15,19H2,1-5H3,(H,36,37,38,39)
• InChIKey: HGUHVUCBIFBHKA-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 128.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate (CID 138571189) is tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate is COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)OC(C)(C)C)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.

What is the InChIKey of tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?

The InChIKey is HGUHVUCBIFBHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N8O4/c1-31(2,3)46-30(43)42-11-10-26(32(33,34)19-42)45-25-8-6-21(16-22(25)18-35)23-17-28(37-20-36-23)38-27-9-7-24(29(39-27)44-5)41-14-12-40(4)13-15-41/h6-9,16-17,20,26H,10-15,19H2,1-5H3,(H,36,37,38,39).

What are the key properties of tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate?

tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 636.70 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-cyano-4-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 138571189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).