methyl 6-(4-fluorophenyl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxylate

C25H28FN5O4 — CID 169243309

IUPACmethyl 6-(4-fluorophenyl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)nc2c(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncnc12
InChIInChI=1S/C25H28FN5O4/c1-25(2,3)35-24(33)31-11-5-6-17(13-31)29-22-21-20(27-14-28-22)18(23(32)34-4)12-19(30-21)15-7-9-16(26)10-8-15/h7-10,12,14,17H,5-6,11,13H2,1-4H3,(H,27,28,29)/t17-/m0/s1
InChIKeyQWYXVBAZENNHKE-KRWDZBQOSA-N
MW481.53 g/mol
LogP4.43
Rot. Bonds4

About methyl 6-(4-fluorophenyl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxylate

methyl 6-(4-fluorophenyl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxylate (PubChem CID 169243309) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is methyl 6-(4-fluorophenyl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-fluorophenyl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxylate
PubChem CID169243309
Molecular FormulaC25H28FN5O4
Molecular Weight481.53 g/mol
Exact Mass481.21
IUPAC Namemethyl 6-(4-fluorophenyl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)nc2c(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncnc12
InChIInChI=1S/C25H28FN5O4/c1-25(2,3)35-24(33)31-11-5-6-17(13-31)29-22-21-20(27-14-28-22)18(23(32)34-4)12-19(30-21)15-7-9-16(26)10-8-15/h7-10,12,14,17H,5-6,11,13H2,1-4H3,(H,27,28,29)/t17-/m0/s1
InChIKeyQWYXVBAZENNHKE-KRWDZBQOSA-N
XLogP4.43
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-(4-fluorophenyl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-fluorophenyl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxylate?
The IUPAC name of methyl 6-(4-fluorophenyl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxylate (CID 169243309) is methyl 6-(4-fluorophenyl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxylate.
What is the SMILES notation for methyl 6-(4-fluorophenyl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxylate?
The canonical SMILES for methyl 6-(4-fluorophenyl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxylate is COC(=O)c1cc(-c2ccc(F)cc2)nc2c(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncnc12.
What is the InChIKey of methyl 6-(4-fluorophenyl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxylate?
The InChIKey is QWYXVBAZENNHKE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-25(2,3)35-24(33)31-11-5-6-17(13-31)29-22-21-20(27-14-28-22)18(23(32)34-4)12-19(30-21)15-7-9-16(26)10-8-15/h7-10,12,14,17H,5-6,11,13H2,1-4H3,(H,27,28,29)/t17-/m0/s1.
What are the key properties of methyl 6-(4-fluorophenyl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxylate?
methyl 6-(4-fluorophenyl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxylate has a molecular weight of 481.53 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-fluorophenyl)-4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyrido[3,2-d]pyrimidine-8-carboxylate is sourced from PubChem (CID 169243309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).