3-methoxy-7-N-(5-methylpyrazolidin-3-yl)-5-N-[(1R,5S)-8-(pyridin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine

C26H34N8O3S — CID 169422869

IUPAC3-methoxy-7-N-(5-methylpyrazolidin-3-yl)-5-N-[(1R,5S)-8-(pyridin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine
SMILESCOc1cnc2cc(NC3CC(C)NN3)nc(NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)Cc3ccncc3)c2c1
InChIInChI=1S/C26H34N8O3S/c1-16-9-25(33-32-16)30-24-13-23-22(12-21(37-2)14-28-23)26(31-24)29-18-10-19-3-4-20(11-18)34(19)38(35,36)15-17-5-7-27-8-6-17/h5-8,12-14,16,18-20,25,32-33H,3-4,9-11,15H2,1-2H3,(H2,29,30,31)/t16?,18?,19-,20+,25?
InChIKeyAKZBWNZMZDSGOY-XCCHJKTISA-N
MW538.68 g/mol
LogP2.60
Rot. Bonds8

About 3-methoxy-7-N-(5-methylpyrazolidin-3-yl)-5-N-[(1R,5S)-8-(pyridin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine

3-methoxy-7-N-(5-methylpyrazolidin-3-yl)-5-N-[(1R,5S)-8-(pyridin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine (PubChem CID 169422869) has the molecular formula C26H34N8O3S and a molecular weight of 538.68 g/mol. Its IUPAC name is 3-methoxy-7-N-(5-methylpyrazolidin-3-yl)-5-N-[(1R,5S)-8-(pyridin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine.

Molecular Properties

Compound Name3-methoxy-7-N-(5-methylpyrazolidin-3-yl)-5-N-[(1R,5S)-8-(pyridin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine
PubChem CID169422869
Molecular FormulaC26H34N8O3S
Molecular Weight538.68 g/mol
Exact Mass538.25
IUPAC Name3-methoxy-7-N-(5-methylpyrazolidin-3-yl)-5-N-[(1R,5S)-8-(pyridin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine
SMILESCOc1cnc2cc(NC3CC(C)NN3)nc(NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)Cc3ccncc3)c2c1
InChIInChI=1S/C26H34N8O3S/c1-16-9-25(33-32-16)30-24-13-23-22(12-21(37-2)14-28-23)26(31-24)29-18-10-19-3-4-20(11-18)34(19)38(35,36)15-17-5-7-27-8-6-17/h5-8,12-14,16,18-20,25,32-33H,3-4,9-11,15H2,1-2H3,(H2,29,30,31)/t16?,18?,19-,20+,25?
InChIKeyAKZBWNZMZDSGOY-XCCHJKTISA-N
XLogP2.60
TPSA133.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-7-N-(5-methylpyrazolidin-3-yl)-5-N-[(1R,5S)-8-(pyridin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine?
The IUPAC name of 3-methoxy-7-N-(5-methylpyrazolidin-3-yl)-5-N-[(1R,5S)-8-(pyridin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine (CID 169422869) is 3-methoxy-7-N-(5-methylpyrazolidin-3-yl)-5-N-[(1R,5S)-8-(pyridin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine.
What is the SMILES notation for 3-methoxy-7-N-(5-methylpyrazolidin-3-yl)-5-N-[(1R,5S)-8-(pyridin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine?
The canonical SMILES for 3-methoxy-7-N-(5-methylpyrazolidin-3-yl)-5-N-[(1R,5S)-8-(pyridin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine is COc1cnc2cc(NC3CC(C)NN3)nc(NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)Cc3ccncc3)c2c1.
What is the InChIKey of 3-methoxy-7-N-(5-methylpyrazolidin-3-yl)-5-N-[(1R,5S)-8-(pyridin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine?
The InChIKey is AKZBWNZMZDSGOY-XCCHJKTISA-N. The full InChI is InChI=1S/C26H34N8O3S/c1-16-9-25(33-32-16)30-24-13-23-22(12-21(37-2)14-28-23)26(31-24)29-18-10-19-3-4-20(11-18)34(19)38(35,36)15-17-5-7-27-8-6-17/h5-8,12-14,16,18-20,25,32-33H,3-4,9-11,15H2,1-2H3,(H2,29,30,31)/t16?,18?,19-,20+,25?.
What are the key properties of 3-methoxy-7-N-(5-methylpyrazolidin-3-yl)-5-N-[(1R,5S)-8-(pyridin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine?
3-methoxy-7-N-(5-methylpyrazolidin-3-yl)-5-N-[(1R,5S)-8-(pyridin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine has a molecular weight of 538.68 g/mol, XLogP of 2.60, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-7-N-(5-methylpyrazolidin-3-yl)-5-N-[(1R,5S)-8-(pyridin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,6-naphthyridine-5,7-diamine is sourced from PubChem (CID 169422869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).