methyl 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate

C21H19N5O3S — CID 118869599

IUPACmethyl 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cc(N3CCOCC3)nc3c(-c4ccn[nH]4)nccc23)cs1
InChIInChI=1S/C21H19N5O3S/c1-28-21(27)17-10-13(12-30-17)15-11-18(26-6-8-29-9-7-26)24-19-14(15)2-4-22-20(19)16-3-5-23-25-16/h2-5,10-12H,6-9H2,1H3,(H,23,25)
InChIKeyCLKYLTLFCPZWDQ-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.37
Rot. Bonds4

About methyl 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate

methyl 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate (PubChem CID 118869599) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is methyl 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate
PubChem CID118869599
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Namemethyl 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2cc(N3CCOCC3)nc3c(-c4ccn[nH]4)nccc23)cs1
InChIInChI=1S/C21H19N5O3S/c1-28-21(27)17-10-13(12-30-17)15-11-18(26-6-8-29-9-7-26)24-19-14(15)2-4-22-20(19)16-3-5-23-25-16/h2-5,10-12H,6-9H2,1H3,(H,23,25)
InChIKeyCLKYLTLFCPZWDQ-UHFFFAOYSA-N
XLogP3.37
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate (CID 118869599) is methyl 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate is COC(=O)c1cc(-c2cc(N3CCOCC3)nc3c(-c4ccn[nH]4)nccc23)cs1.
What is the InChIKey of methyl 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate?
The InChIKey is CLKYLTLFCPZWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-28-21(27)17-10-13(12-30-17)15-11-18(26-6-8-29-9-7-26)24-19-14(15)2-4-22-20(19)16-3-5-23-25-16/h2-5,10-12H,6-9H2,1H3,(H,23,25).
What are the key properties of methyl 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate?
methyl 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]thiophene-2-carboxylate is sourced from PubChem (CID 118869599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).