tert-butyl (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate

C26H40F3N5O3 — CID 156872316

About tert-butyl (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 156872316) has the molecular formula C26H40F3N5O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
• PubChem CID: 156872316
• Molecular Formula: C26H40F3N5O3
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.31
• IUPAC Name: tert-butyl (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
• SMILES: CCN(CC1CCC2(CC1)CC2(F)F)c1ncnc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2O)c1F
• InChI: InChI=1S/C26H40F3N5O3/c1-5-33(13-17-6-9-25(10-7-17)15-26(25,28)29)22-20(27)21(31-16-32-22)30-12-18-8-11-34(14-19(18)35)23(36)37-24(2,3)4/h16-19,35H,5-15H2,1-4H3,(H,30,31,32)/t17?,18-,19+,25?/m0/s1
• InChIKey: WVJGBOUHBZWANE-HIWKSZDTSA-N
• XLogP: 4.69
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate (CID 156872316) is tert-butyl (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate is CCN(CC1CCC2(CC1)CC2(F)F)c1ncnc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2O)c1F.

What is the InChIKey of tert-butyl (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?

The InChIKey is WVJGBOUHBZWANE-HIWKSZDTSA-N. The full InChI is InChI=1S/C26H40F3N5O3/c1-5-33(13-17-6-9-25(10-7-17)15-26(25,28)29)22-20(27)21(31-16-32-22)30-12-18-8-11-34(14-19(18)35)23(36)37-24(2,3)4/h16-19,35H,5-15H2,1-4H3,(H,30,31,32)/t17?,18-,19+,25?/m0/s1.

What are the key properties of tert-butyl (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?

tert-butyl (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 527.63 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 156872316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).