tert-butyl (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate

C25H42FN5O4 — CID 161088605

IUPACtert-butyl (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
SMILESCCN(C[C@H]1CCC(C)(C)OC1)c1ncnc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2O)c1F
InChIInChI=1S/C25H42FN5O4/c1-7-30(13-17-8-10-25(5,6)34-15-17)22-20(26)21(28-16-29-22)27-12-18-9-11-31(14-19(18)32)23(33)35-24(2,3)4/h16-19,32H,7-15H2,1-6H3,(H,27,28,29)/t17-,18+,19-/m1/s1
InChIKeyUGWCVQGBCGDCCL-CEXWTWQISA-N
MW495.64 g/mol
LogP3.68
Rot. Bonds7

About tert-butyl (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 161088605) has the molecular formula C25H42FN5O4 and a molecular weight of 495.64 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
PubChem CID161088605
Molecular FormulaC25H42FN5O4
Molecular Weight495.64 g/mol
Exact Mass495.32
IUPAC Nametert-butyl (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
SMILESCCN(C[C@H]1CCC(C)(C)OC1)c1ncnc(NC[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2O)c1F
InChIInChI=1S/C25H42FN5O4/c1-7-30(13-17-8-10-25(5,6)34-15-17)22-20(26)21(28-16-29-22)27-12-18-9-11-31(14-19(18)32)23(33)35-24(2,3)4/h16-19,32H,7-15H2,1-6H3,(H,27,28,29)/t17-,18+,19-/m1/s1
InChIKeyUGWCVQGBCGDCCL-CEXWTWQISA-N
XLogP3.68
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate (CID 161088605) is tert-butyl (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-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-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate is CCN(C[C@H]1CCC(C)(C)OC1)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-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is UGWCVQGBCGDCCL-CEXWTWQISA-N. The full InChI is InChI=1S/C25H42FN5O4/c1-7-30(13-17-8-10-25(5,6)34-15-17)22-20(26)21(28-16-29-22)27-12-18-9-11-31(14-19(18)32)23(33)35-24(2,3)4/h16-19,32H,7-15H2,1-6H3,(H,27,28,29)/t17-,18+,19-/m1/s1.
What are the key properties of tert-butyl (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 495.64 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 161088605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).