tert-butyl (3S)-3-[[6-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-8-(methylcarbamoyl)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C23H31N9O4 — CID 169243248

IUPACtert-butyl (3S)-3-[[6-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-8-(methylcarbamoyl)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCNC(=O)c1cc(-c2n[nH]c(COC)n2)nc2c(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncnc12
InChIInChI=1S/C23H31N9O4/c1-23(2,3)36-22(34)32-8-6-7-13(10-32)27-20-18-17(25-12-26-20)14(21(33)24-4)9-15(28-18)19-29-16(11-35-5)30-31-19/h9,12-13H,6-8,10-11H2,1-5H3,(H,24,33)(H,25,26,27)(H,29,30,31)/t13-/m0/s1
InChIKeyCWNDMTANSIIGDW-ZDUSSCGKSA-N
MW497.56 g/mol
LogP2.13
Rot. Bonds6

About tert-butyl (3S)-3-[[6-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-8-(methylcarbamoyl)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[6-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-8-(methylcarbamoyl)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 169243248) has the molecular formula C23H31N9O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-8-(methylcarbamoyl)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-8-(methylcarbamoyl)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID169243248
Molecular FormulaC23H31N9O4
Molecular Weight497.56 g/mol
Exact Mass497.25
IUPAC Nametert-butyl (3S)-3-[[6-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-8-(methylcarbamoyl)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCNC(=O)c1cc(-c2n[nH]c(COC)n2)nc2c(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncnc12
InChIInChI=1S/C23H31N9O4/c1-23(2,3)36-22(34)32-8-6-7-13(10-32)27-20-18-17(25-12-26-20)14(21(33)24-4)9-15(28-18)19-29-16(11-35-5)30-31-19/h9,12-13H,6-8,10-11H2,1-5H3,(H,24,33)(H,25,26,27)(H,29,30,31)/t13-/m0/s1
InChIKeyCWNDMTANSIIGDW-ZDUSSCGKSA-N
XLogP2.13
TPSA160.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-3-[[6-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-8-(methylcarbamoyl)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-8-(methylcarbamoyl)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[6-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-8-(methylcarbamoyl)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 169243248) is tert-butyl (3S)-3-[[6-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-8-(methylcarbamoyl)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[6-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-8-(methylcarbamoyl)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[6-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-8-(methylcarbamoyl)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CNC(=O)c1cc(-c2n[nH]c(COC)n2)nc2c(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)ncnc12.
What is the InChIKey of tert-butyl (3S)-3-[[6-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-8-(methylcarbamoyl)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is CWNDMTANSIIGDW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H31N9O4/c1-23(2,3)36-22(34)32-8-6-7-13(10-32)27-20-18-17(25-12-26-20)14(21(33)24-4)9-15(28-18)19-29-16(11-35-5)30-31-19/h9,12-13H,6-8,10-11H2,1-5H3,(H,24,33)(H,25,26,27)(H,29,30,31)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[6-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-8-(methylcarbamoyl)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[6-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-8-(methylcarbamoyl)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 497.56 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[6-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-8-(methylcarbamoyl)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 169243248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).