8-(tert-butylamino)-6-[[6-(1-ethoxyethenyl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one

C22H28N6O3 — CID 58167434

IUPAC8-(tert-butylamino)-6-[[6-(1-ethoxyethenyl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one
SMILESC=C(OCC)c1cc(Nc2cc3ccn(CCO)c(=O)c3c(NC(C)(C)C)n2)ncn1
InChIInChI=1S/C22H28N6O3/c1-6-31-14(2)16-12-17(24-13-23-16)25-18-11-15-7-8-28(9-10-29)21(30)19(15)20(26-18)27-22(3,4)5/h7-8,11-13,29H,2,6,9-10H2,1,3-5H3,(H2,23,24,25,26,27)
InChIKeyBFMCNZCHUGVSML-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.14
Rot. Bonds8

About 8-(tert-butylamino)-6-[[6-(1-ethoxyethenyl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one

8-(tert-butylamino)-6-[[6-(1-ethoxyethenyl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one (PubChem CID 58167434) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 8-(tert-butylamino)-6-[[6-(1-ethoxyethenyl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-(tert-butylamino)-6-[[6-(1-ethoxyethenyl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one
PubChem CID58167434
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name8-(tert-butylamino)-6-[[6-(1-ethoxyethenyl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one
SMILESC=C(OCC)c1cc(Nc2cc3ccn(CCO)c(=O)c3c(NC(C)(C)C)n2)ncn1
InChIInChI=1S/C22H28N6O3/c1-6-31-14(2)16-12-17(24-13-23-16)25-18-11-15-7-8-28(9-10-29)21(30)19(15)20(26-18)27-22(3,4)5/h7-8,11-13,29H,2,6,9-10H2,1,3-5H3,(H2,23,24,25,26,27)
InChIKeyBFMCNZCHUGVSML-UHFFFAOYSA-N
XLogP3.14
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(tert-butylamino)-6-[[6-(1-ethoxyethenyl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one?
The IUPAC name of 8-(tert-butylamino)-6-[[6-(1-ethoxyethenyl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one (CID 58167434) is 8-(tert-butylamino)-6-[[6-(1-ethoxyethenyl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-(tert-butylamino)-6-[[6-(1-ethoxyethenyl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one?
The canonical SMILES for 8-(tert-butylamino)-6-[[6-(1-ethoxyethenyl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one is C=C(OCC)c1cc(Nc2cc3ccn(CCO)c(=O)c3c(NC(C)(C)C)n2)ncn1.
What is the InChIKey of 8-(tert-butylamino)-6-[[6-(1-ethoxyethenyl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one?
The InChIKey is BFMCNZCHUGVSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-6-31-14(2)16-12-17(24-13-23-16)25-18-11-15-7-8-28(9-10-29)21(30)19(15)20(26-18)27-22(3,4)5/h7-8,11-13,29H,2,6,9-10H2,1,3-5H3,(H2,23,24,25,26,27).
What are the key properties of 8-(tert-butylamino)-6-[[6-(1-ethoxyethenyl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one?
8-(tert-butylamino)-6-[[6-(1-ethoxyethenyl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one has a molecular weight of 424.51 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(tert-butylamino)-6-[[6-(1-ethoxyethenyl)pyrimidin-4-yl]amino]-2-(2-hydroxyethyl)-2,7-naphthyridin-1-one is sourced from PubChem (CID 58167434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).