8-(tert-butylamino)-2-(2,3-dihydroxypropyl)-6-[(6-piperidin-4-yloxypyrimidin-4-yl)amino]-2,7-naphthyridin-1-one

C24H33N7O4 — CID 76691680

IUPAC8-(tert-butylamino)-2-(2,3-dihydroxypropyl)-6-[(6-piperidin-4-yloxypyrimidin-4-yl)amino]-2,7-naphthyridin-1-one
SMILESCC(C)(C)Nc1nc(Nc2cc(OC3CCNCC3)ncn2)cc2ccn(CC(O)CO)c(=O)c12
InChIInChI=1S/C24H33N7O4/c1-24(2,3)30-22-21-15(6-9-31(23(21)34)12-16(33)13-32)10-19(29-22)28-18-11-20(27-14-26-18)35-17-4-7-25-8-5-17/h6,9-11,14,16-17,25,32-33H,4-5,7-8,12-13H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyWNXQQNHDAMFIQC-UHFFFAOYSA-N
MW483.57 g/mol
LogP1.62
Rot. Bonds8

About 8-(tert-butylamino)-2-(2,3-dihydroxypropyl)-6-[(6-piperidin-4-yloxypyrimidin-4-yl)amino]-2,7-naphthyridin-1-one

8-(tert-butylamino)-2-(2,3-dihydroxypropyl)-6-[(6-piperidin-4-yloxypyrimidin-4-yl)amino]-2,7-naphthyridin-1-one (PubChem CID 76691680) has the molecular formula C24H33N7O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 8-(tert-butylamino)-2-(2,3-dihydroxypropyl)-6-[(6-piperidin-4-yloxypyrimidin-4-yl)amino]-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-(tert-butylamino)-2-(2,3-dihydroxypropyl)-6-[(6-piperidin-4-yloxypyrimidin-4-yl)amino]-2,7-naphthyridin-1-one
PubChem CID76691680
Molecular FormulaC24H33N7O4
Molecular Weight483.57 g/mol
Exact Mass483.26
IUPAC Name8-(tert-butylamino)-2-(2,3-dihydroxypropyl)-6-[(6-piperidin-4-yloxypyrimidin-4-yl)amino]-2,7-naphthyridin-1-one
SMILESCC(C)(C)Nc1nc(Nc2cc(OC3CCNCC3)ncn2)cc2ccn(CC(O)CO)c(=O)c12
InChIInChI=1S/C24H33N7O4/c1-24(2,3)30-22-21-15(6-9-31(23(21)34)12-16(33)13-32)10-19(29-22)28-18-11-20(27-14-26-18)35-17-4-7-25-8-5-17/h6,9-11,14,16-17,25,32-33H,4-5,7-8,12-13H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyWNXQQNHDAMFIQC-UHFFFAOYSA-N
XLogP1.62
TPSA146.45 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-(tert-butylamino)-2-(2,3-dihydroxypropyl)-6-[(6-piperidin-4-yloxypyrimidin-4-yl)amino]-2,7-naphthyridin-1-one?
The IUPAC name of 8-(tert-butylamino)-2-(2,3-dihydroxypropyl)-6-[(6-piperidin-4-yloxypyrimidin-4-yl)amino]-2,7-naphthyridin-1-one (CID 76691680) is 8-(tert-butylamino)-2-(2,3-dihydroxypropyl)-6-[(6-piperidin-4-yloxypyrimidin-4-yl)amino]-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-(tert-butylamino)-2-(2,3-dihydroxypropyl)-6-[(6-piperidin-4-yloxypyrimidin-4-yl)amino]-2,7-naphthyridin-1-one?
The canonical SMILES for 8-(tert-butylamino)-2-(2,3-dihydroxypropyl)-6-[(6-piperidin-4-yloxypyrimidin-4-yl)amino]-2,7-naphthyridin-1-one is CC(C)(C)Nc1nc(Nc2cc(OC3CCNCC3)ncn2)cc2ccn(CC(O)CO)c(=O)c12.
What is the InChIKey of 8-(tert-butylamino)-2-(2,3-dihydroxypropyl)-6-[(6-piperidin-4-yloxypyrimidin-4-yl)amino]-2,7-naphthyridin-1-one?
The InChIKey is WNXQQNHDAMFIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O4/c1-24(2,3)30-22-21-15(6-9-31(23(21)34)12-16(33)13-32)10-19(29-22)28-18-11-20(27-14-26-18)35-17-4-7-25-8-5-17/h6,9-11,14,16-17,25,32-33H,4-5,7-8,12-13H2,1-3H3,(H2,26,27,28,29,30).
What are the key properties of 8-(tert-butylamino)-2-(2,3-dihydroxypropyl)-6-[(6-piperidin-4-yloxypyrimidin-4-yl)amino]-2,7-naphthyridin-1-one?
8-(tert-butylamino)-2-(2,3-dihydroxypropyl)-6-[(6-piperidin-4-yloxypyrimidin-4-yl)amino]-2,7-naphthyridin-1-one has a molecular weight of 483.57 g/mol, XLogP of 1.62, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(tert-butylamino)-2-(2,3-dihydroxypropyl)-6-[(6-piperidin-4-yloxypyrimidin-4-yl)amino]-2,7-naphthyridin-1-one is sourced from PubChem (CID 76691680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).