(3S,4S)-4-[[[6-[ethyl-[6-(trifluoromethyl)spiro[2.5]octan-2-yl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol

C21H31F4N5O2 — CID 156872291

IUPAC(3S,4S)-4-[[[6-[ethyl-[6-(trifluoromethyl)spiro[2.5]octan-2-yl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol
SMILESCCN(c1ncnc(NC[C@@]2(O)CCNC[C@@H]2O)c1F)C1CC12CCC(C(F)(F)F)CC2
InChIInChI=1S/C21H31F4N5O2/c1-2-30(14-9-19(14)5-3-13(4-6-19)21(23,24)25)18-16(22)17(28-12-29-18)27-11-20(32)7-8-26-10-15(20)31/h12-15,26,31-32H,2-11H2,1H3,(H,27,28,29)/t13?,14?,15-,19?,20-/m0/s1
InChIKeyPIYCXNUBIKQPBV-YRYMWBDYSA-N
MW461.50 g/mol
LogP2.45
Rot. Bonds6

About (3S,4S)-4-[[[6-[ethyl-[6-(trifluoromethyl)spiro[2.5]octan-2-yl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol

(3S,4S)-4-[[[6-[ethyl-[6-(trifluoromethyl)spiro[2.5]octan-2-yl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol (PubChem CID 156872291) has the molecular formula C21H31F4N5O2 and a molecular weight of 461.50 g/mol. Its IUPAC name is (3S,4S)-4-[[[6-[ethyl-[6-(trifluoromethyl)spiro[2.5]octan-2-yl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-4-[[[6-[ethyl-[6-(trifluoromethyl)spiro[2.5]octan-2-yl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol
PubChem CID156872291
Molecular FormulaC21H31F4N5O2
Molecular Weight461.50 g/mol
Exact Mass461.24
IUPAC Name(3S,4S)-4-[[[6-[ethyl-[6-(trifluoromethyl)spiro[2.5]octan-2-yl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol
SMILESCCN(c1ncnc(NC[C@@]2(O)CCNC[C@@H]2O)c1F)C1CC12CCC(C(F)(F)F)CC2
InChIInChI=1S/C21H31F4N5O2/c1-2-30(14-9-19(14)5-3-13(4-6-19)21(23,24)25)18-16(22)17(28-12-29-18)27-11-20(32)7-8-26-10-15(20)31/h12-15,26,31-32H,2-11H2,1H3,(H,27,28,29)/t13?,14?,15-,19?,20-/m0/s1
InChIKeyPIYCXNUBIKQPBV-YRYMWBDYSA-N
XLogP2.45
TPSA93.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-4-[[[6-[ethyl-[6-(trifluoromethyl)spiro[2.5]octan-2-yl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[[6-[ethyl-[6-(trifluoromethyl)spiro[2.5]octan-2-yl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol?
The IUPAC name of (3S,4S)-4-[[[6-[ethyl-[6-(trifluoromethyl)spiro[2.5]octan-2-yl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol (CID 156872291) is (3S,4S)-4-[[[6-[ethyl-[6-(trifluoromethyl)spiro[2.5]octan-2-yl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-4-[[[6-[ethyl-[6-(trifluoromethyl)spiro[2.5]octan-2-yl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol?
The canonical SMILES for (3S,4S)-4-[[[6-[ethyl-[6-(trifluoromethyl)spiro[2.5]octan-2-yl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol is CCN(c1ncnc(NC[C@@]2(O)CCNC[C@@H]2O)c1F)C1CC12CCC(C(F)(F)F)CC2.
What is the InChIKey of (3S,4S)-4-[[[6-[ethyl-[6-(trifluoromethyl)spiro[2.5]octan-2-yl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol?
The InChIKey is PIYCXNUBIKQPBV-YRYMWBDYSA-N. The full InChI is InChI=1S/C21H31F4N5O2/c1-2-30(14-9-19(14)5-3-13(4-6-19)21(23,24)25)18-16(22)17(28-12-29-18)27-11-20(32)7-8-26-10-15(20)31/h12-15,26,31-32H,2-11H2,1H3,(H,27,28,29)/t13?,14?,15-,19?,20-/m0/s1.
What are the key properties of (3S,4S)-4-[[[6-[ethyl-[6-(trifluoromethyl)spiro[2.5]octan-2-yl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol?
(3S,4S)-4-[[[6-[ethyl-[6-(trifluoromethyl)spiro[2.5]octan-2-yl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol has a molecular weight of 461.50 g/mol, XLogP of 2.45, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[[6-[ethyl-[6-(trifluoromethyl)spiro[2.5]octan-2-yl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol is sourced from PubChem (CID 156872291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).