1-[8-amino-6-(4-ethyl-4-methyl-3H-pyridin-3-yl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea

C21H23N7OS — CID 163660277

IUPAC1-[8-amino-6-(4-ethyl-4-methyl-3H-pyridin-3-yl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea
SMILESCCC1(C)C=CN=CC1c1cc2cc(NC(=O)NCc3cncs3)ncc2c(N)n1
InChIInChI=1S/C21H23N7OS/c1-3-21(2)4-5-23-11-16(21)17-6-13-7-18(25-10-15(13)19(22)27-17)28-20(29)26-9-14-8-24-12-30-14/h4-8,10-12,16H,3,9H2,1-2H3,(H2,22,27)(H2,25,26,28,29)
InChIKeyITUMMZUWMLNAIQ-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.09
Rot. Bonds5

About 1-[8-amino-6-(4-ethyl-4-methyl-3H-pyridin-3-yl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea

1-[8-amino-6-(4-ethyl-4-methyl-3H-pyridin-3-yl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea (PubChem CID 163660277) has the molecular formula C21H23N7OS and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[8-amino-6-(4-ethyl-4-methyl-3H-pyridin-3-yl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[8-amino-6-(4-ethyl-4-methyl-3H-pyridin-3-yl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea
PubChem CID163660277
Molecular FormulaC21H23N7OS
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name1-[8-amino-6-(4-ethyl-4-methyl-3H-pyridin-3-yl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea
SMILESCCC1(C)C=CN=CC1c1cc2cc(NC(=O)NCc3cncs3)ncc2c(N)n1
InChIInChI=1S/C21H23N7OS/c1-3-21(2)4-5-23-11-16(21)17-6-13-7-18(25-10-15(13)19(22)27-17)28-20(29)26-9-14-8-24-12-30-14/h4-8,10-12,16H,3,9H2,1-2H3,(H2,22,27)(H2,25,26,28,29)
InChIKeyITUMMZUWMLNAIQ-UHFFFAOYSA-N
XLogP4.09
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[8-amino-6-(4-ethyl-4-methyl-3H-pyridin-3-yl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea?
The IUPAC name of 1-[8-amino-6-(4-ethyl-4-methyl-3H-pyridin-3-yl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea (CID 163660277) is 1-[8-amino-6-(4-ethyl-4-methyl-3H-pyridin-3-yl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea.
What is the SMILES notation for 1-[8-amino-6-(4-ethyl-4-methyl-3H-pyridin-3-yl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea?
The canonical SMILES for 1-[8-amino-6-(4-ethyl-4-methyl-3H-pyridin-3-yl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea is CCC1(C)C=CN=CC1c1cc2cc(NC(=O)NCc3cncs3)ncc2c(N)n1.
What is the InChIKey of 1-[8-amino-6-(4-ethyl-4-methyl-3H-pyridin-3-yl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea?
The InChIKey is ITUMMZUWMLNAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7OS/c1-3-21(2)4-5-23-11-16(21)17-6-13-7-18(25-10-15(13)19(22)27-17)28-20(29)26-9-14-8-24-12-30-14/h4-8,10-12,16H,3,9H2,1-2H3,(H2,22,27)(H2,25,26,28,29).
What are the key properties of 1-[8-amino-6-(4-ethyl-4-methyl-3H-pyridin-3-yl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea?
1-[8-amino-6-(4-ethyl-4-methyl-3H-pyridin-3-yl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea has a molecular weight of 421.53 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-amino-6-(4-ethyl-4-methyl-3H-pyridin-3-yl)-2,7-naphthyridin-3-yl]-3-(1,3-thiazol-5-ylmethyl)urea is sourced from PubChem (CID 163660277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).