tert-butyl (3S,5S)-3-[[6-(6-amino-2-methyl-3-pyridinyl)-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate

C24H30FN7O2 — CID 154686957

IUPACtert-butyl (3S,5S)-3-[[6-(6-amino-2-methyl-3-pyridinyl)-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
SMILESCc1nc(N)ccc1-c1cc(C)c2nc(N[C@H]3C[C@H](F)CN(C(=O)OC(C)(C)C)C3)ncc2n1
InChIInChI=1S/C24H30FN7O2/c1-13-8-18(17-6-7-20(26)28-14(17)2)30-19-10-27-22(31-21(13)19)29-16-9-15(25)11-32(12-16)23(33)34-24(3,4)5/h6-8,10,15-16H,9,11-12H2,1-5H3,(H2,26,28)(H,27,29,31)/t15-,16-/m0/s1
InChIKeyFOMSXPVSJBNJJV-HOTGVXAUSA-N
MW467.55 g/mol
LogP4.05
Rot. Bonds3

About tert-butyl (3S,5S)-3-[[6-(6-amino-2-methyl-3-pyridinyl)-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate

tert-butyl (3S,5S)-3-[[6-(6-amino-2-methyl-3-pyridinyl)-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate (PubChem CID 154686957) has the molecular formula C24H30FN7O2 and a molecular weight of 467.55 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-[[6-(6-amino-2-methyl-3-pyridinyl)-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3-[[6-(6-amino-2-methyl-3-pyridinyl)-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
PubChem CID154686957
Molecular FormulaC24H30FN7O2
Molecular Weight467.55 g/mol
Exact Mass467.24
IUPAC Nametert-butyl (3S,5S)-3-[[6-(6-amino-2-methyl-3-pyridinyl)-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
SMILESCc1nc(N)ccc1-c1cc(C)c2nc(N[C@H]3C[C@H](F)CN(C(=O)OC(C)(C)C)C3)ncc2n1
InChIInChI=1S/C24H30FN7O2/c1-13-8-18(17-6-7-20(26)28-14(17)2)30-19-10-27-22(31-21(13)19)29-16-9-15(25)11-32(12-16)23(33)34-24(3,4)5/h6-8,10,15-16H,9,11-12H2,1-5H3,(H2,26,28)(H,27,29,31)/t15-,16-/m0/s1
InChIKeyFOMSXPVSJBNJJV-HOTGVXAUSA-N
XLogP4.05
TPSA119.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-[[6-(6-amino-2-methyl-3-pyridinyl)-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-3-[[6-(6-amino-2-methyl-3-pyridinyl)-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate (CID 154686957) is tert-butyl (3S,5S)-3-[[6-(6-amino-2-methyl-3-pyridinyl)-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-3-[[6-(6-amino-2-methyl-3-pyridinyl)-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-3-[[6-(6-amino-2-methyl-3-pyridinyl)-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate is Cc1nc(N)ccc1-c1cc(C)c2nc(N[C@H]3C[C@H](F)CN(C(=O)OC(C)(C)C)C3)ncc2n1.
What is the InChIKey of tert-butyl (3S,5S)-3-[[6-(6-amino-2-methyl-3-pyridinyl)-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?
The InChIKey is FOMSXPVSJBNJJV-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H30FN7O2/c1-13-8-18(17-6-7-20(26)28-14(17)2)30-19-10-27-22(31-21(13)19)29-16-9-15(25)11-32(12-16)23(33)34-24(3,4)5/h6-8,10,15-16H,9,11-12H2,1-5H3,(H2,26,28)(H,27,29,31)/t15-,16-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-3-[[6-(6-amino-2-methyl-3-pyridinyl)-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate?
tert-butyl (3S,5S)-3-[[6-(6-amino-2-methyl-3-pyridinyl)-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3-[[6-(6-amino-2-methyl-3-pyridinyl)-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 154686957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).