tert-butyl (3S)-3-[[4-[2-[4-(cyclopropanecarbonylamino)-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C29H32F2N6O4 — CID 152667102

About tert-butyl (3S)-3-[[4-[2-[4-(cyclopropanecarbonylamino)-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[4-(cyclopropanecarbonylamino)-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 152667102) has the molecular formula C29H32F2N6O4 and a molecular weight of 566.61 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[4-(cyclopropanecarbonylamino)-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[4-(cyclopropanecarbonylamino)-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 152667102
• Molecular Formula: C29H32F2N6O4
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.25
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[4-(cyclopropanecarbonylamino)-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](Nc2nccc(-c3cccnc3Oc3ccc(NC(=O)C4CC4)c(F)c3F)n2)C1
• InChI: InChI=1S/C29H32F2N6O4/c1-29(2,3)41-28(39)37-15-5-6-18(16-37)34-27-33-14-12-20(36-27)19-7-4-13-32-26(19)40-22-11-10-21(23(30)24(22)31)35-25(38)17-8-9-17/h4,7,10-14,17-18H,5-6,8-9,15-16H2,1-3H3,(H,35,38)(H,33,34,36)/t18-/m0/s1
• InChIKey: ZKSWPRSAMWCMGN-SFHVURJKSA-N
• XLogP: 5.77
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[4-(cyclopropanecarbonylamino)-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[4-(cyclopropanecarbonylamino)-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 152667102) is tert-butyl (3S)-3-[[4-[2-[4-(cyclopropanecarbonylamino)-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-[4-(cyclopropanecarbonylamino)-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[4-(cyclopropanecarbonylamino)-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2nccc(-c3cccnc3Oc3ccc(NC(=O)C4CC4)c(F)c3F)n2)C1.

What is the InChIKey of tert-butyl (3S)-3-[[4-[2-[4-(cyclopropanecarbonylamino)-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is ZKSWPRSAMWCMGN-SFHVURJKSA-N. The full InChI is InChI=1S/C29H32F2N6O4/c1-29(2,3)41-28(39)37-15-5-6-18(16-37)34-27-33-14-12-20(36-27)19-7-4-13-32-26(19)40-22-11-10-21(23(30)24(22)31)35-25(38)17-8-9-17/h4,7,10-14,17-18H,5-6,8-9,15-16H2,1-3H3,(H,35,38)(H,33,34,36)/t18-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[2-[4-(cyclopropanecarbonylamino)-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[2-[4-(cyclopropanecarbonylamino)-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 566.61 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[4-(cyclopropanecarbonylamino)-2,3-difluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 152667102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).