3-[2-[[6-[2-amino-5-[1-(cyclobutylamino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrimidin-1-ium-1-yl]-3-(2-aminopyrimidin-5-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylbutyl]-6-(2-aminopyrimidin-5-yl)-8-(tert-butylamino)-2H-2,7-naphthyridin-1-one

C49H51N18O3+ — CID 123883070

IUPAC3-[2-[[6-[2-amino-5-[1-(cyclobutylamino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrimidin-1-ium-1-yl]-3-(2-aminopyrimidin-5-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylbutyl]-6-(2-aminopyrimidin-5-yl)-8-(tert-butylamino)-2H-2,7-naphthyridin-1-one
SMILESCCC(C)(Cc1cc2cc(-c3cnc(N)nc3)nc(NC(C)(C)C)c2c(=O)[nH]1)Nc1nc(-c2cnc(N)nc2)cc2cc(-[n+]3cc(-c4cc5cc[nH]c(=O)c5c(NC5CCC5)n4)cnc3N)[nH]c(=O)c12
InChIInChI=1S/C49H50N18O3/c1-6-49(5,17-31-12-25-14-32(27-18-54-45(50)55-19-27)62-40(65-48(2,3)4)37(25)43(69)60-31)66-41-38-26(15-33(63-41)28-20-56-46(51)57-21-28)16-35(64-44(38)70)67-23-29(22-58-47(67)52)34-13-24-10-11-53-42(68)36(24)39(61-34)59-30-8-7-9-30/h10-16,18-23,30,52H,6-9,17H2,1-5H3,(H10,50,51,53,54,55,56,57,59,60,61,62,63,64,65,66,68,69,70)/p+1
InChIKeyXHGIQGNAFFSAOS-UHFFFAOYSA-O
MW940.07 g/mol
LogP5.39
Rot. Bonds12

About 3-[2-[[6-[2-amino-5-[1-(cyclobutylamino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrimidin-1-ium-1-yl]-3-(2-aminopyrimidin-5-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylbutyl]-6-(2-aminopyrimidin-5-yl)-8-(tert-butylamino)-2H-2,7-naphthyridin-1-one

3-[2-[[6-[2-amino-5-[1-(cyclobutylamino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrimidin-1-ium-1-yl]-3-(2-aminopyrimidin-5-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylbutyl]-6-(2-aminopyrimidin-5-yl)-8-(tert-butylamino)-2H-2,7-naphthyridin-1-one (PubChem CID 123883070) has the molecular formula C49H51N18O3+ and a molecular weight of 940.07 g/mol. Its IUPAC name is 3-[2-[[6-[2-amino-5-[1-(cyclobutylamino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrimidin-1-ium-1-yl]-3-(2-aminopyrimidin-5-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylbutyl]-6-(2-aminopyrimidin-5-yl)-8-(tert-butylamino)-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name3-[2-[[6-[2-amino-5-[1-(cyclobutylamino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrimidin-1-ium-1-yl]-3-(2-aminopyrimidin-5-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylbutyl]-6-(2-aminopyrimidin-5-yl)-8-(tert-butylamino)-2H-2,7-naphthyridin-1-one
PubChem CID123883070
Molecular FormulaC49H51N18O3+
Molecular Weight940.07 g/mol
Exact Mass939.44
IUPAC Name3-[2-[[6-[2-amino-5-[1-(cyclobutylamino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrimidin-1-ium-1-yl]-3-(2-aminopyrimidin-5-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylbutyl]-6-(2-aminopyrimidin-5-yl)-8-(tert-butylamino)-2H-2,7-naphthyridin-1-one
SMILESCCC(C)(Cc1cc2cc(-c3cnc(N)nc3)nc(NC(C)(C)C)c2c(=O)[nH]1)Nc1nc(-c2cnc(N)nc2)cc2cc(-[n+]3cc(-c4cc5cc[nH]c(=O)c5c(NC5CCC5)n4)cnc3N)[nH]c(=O)c12
InChIInChI=1S/C49H50N18O3/c1-6-49(5,17-31-12-25-14-32(27-18-54-45(50)55-19-27)62-40(65-48(2,3)4)37(25)43(69)60-31)66-41-38-26(15-33(63-41)28-20-56-46(51)57-21-28)16-35(64-44(38)70)67-23-29(22-58-47(67)52)34-13-24-10-11-53-42(68)36(24)39(61-34)59-30-8-7-9-30/h10-16,18-23,30,52H,6-9,17H2,1-5H3,(H10,50,51,53,54,55,56,57,59,60,61,62,63,64,65,66,68,69,70)/p+1
InChIKeyXHGIQGNAFFSAOS-UHFFFAOYSA-O
XLogP5.39
TPSA319.73 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500940.07
LogP ≤ 55.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2-[[6-[2-amino-5-[1-(cyclobutylamino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrimidin-1-ium-1-yl]-3-(2-aminopyrimidin-5-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylbutyl]-6-(2-aminopyrimidin-5-yl)-8-(tert-butylamino)-2H-2,7-naphthyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-[2-amino-5-[1-(cyclobutylamino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrimidin-1-ium-1-yl]-3-(2-aminopyrimidin-5-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylbutyl]-6-(2-aminopyrimidin-5-yl)-8-(tert-butylamino)-2H-2,7-naphthyridin-1-one?
The IUPAC name of 3-[2-[[6-[2-amino-5-[1-(cyclobutylamino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrimidin-1-ium-1-yl]-3-(2-aminopyrimidin-5-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylbutyl]-6-(2-aminopyrimidin-5-yl)-8-(tert-butylamino)-2H-2,7-naphthyridin-1-one (CID 123883070) is 3-[2-[[6-[2-amino-5-[1-(cyclobutylamino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrimidin-1-ium-1-yl]-3-(2-aminopyrimidin-5-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylbutyl]-6-(2-aminopyrimidin-5-yl)-8-(tert-butylamino)-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 3-[2-[[6-[2-amino-5-[1-(cyclobutylamino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrimidin-1-ium-1-yl]-3-(2-aminopyrimidin-5-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylbutyl]-6-(2-aminopyrimidin-5-yl)-8-(tert-butylamino)-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 3-[2-[[6-[2-amino-5-[1-(cyclobutylamino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrimidin-1-ium-1-yl]-3-(2-aminopyrimidin-5-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylbutyl]-6-(2-aminopyrimidin-5-yl)-8-(tert-butylamino)-2H-2,7-naphthyridin-1-one is CCC(C)(Cc1cc2cc(-c3cnc(N)nc3)nc(NC(C)(C)C)c2c(=O)[nH]1)Nc1nc(-c2cnc(N)nc2)cc2cc(-[n+]3cc(-c4cc5cc[nH]c(=O)c5c(NC5CCC5)n4)cnc3N)[nH]c(=O)c12.
What is the InChIKey of 3-[2-[[6-[2-amino-5-[1-(cyclobutylamino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrimidin-1-ium-1-yl]-3-(2-aminopyrimidin-5-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylbutyl]-6-(2-aminopyrimidin-5-yl)-8-(tert-butylamino)-2H-2,7-naphthyridin-1-one?
The InChIKey is XHGIQGNAFFSAOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H50N18O3/c1-6-49(5,17-31-12-25-14-32(27-18-54-45(50)55-19-27)62-40(65-48(2,3)4)37(25)43(69)60-31)66-41-38-26(15-33(63-41)28-20-56-46(51)57-21-28)16-35(64-44(38)70)67-23-29(22-58-47(67)52)34-13-24-10-11-53-42(68)36(24)39(61-34)59-30-8-7-9-30/h10-16,18-23,30,52H,6-9,17H2,1-5H3,(H10,50,51,53,54,55,56,57,59,60,61,62,63,64,65,66,68,69,70)/p+1.
What are the key properties of 3-[2-[[6-[2-amino-5-[1-(cyclobutylamino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrimidin-1-ium-1-yl]-3-(2-aminopyrimidin-5-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylbutyl]-6-(2-aminopyrimidin-5-yl)-8-(tert-butylamino)-2H-2,7-naphthyridin-1-one?
3-[2-[[6-[2-amino-5-[1-(cyclobutylamino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrimidin-1-ium-1-yl]-3-(2-aminopyrimidin-5-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylbutyl]-6-(2-aminopyrimidin-5-yl)-8-(tert-butylamino)-2H-2,7-naphthyridin-1-one has a molecular weight of 940.07 g/mol, XLogP of 5.39, 12 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[6-[2-amino-5-[1-(cyclobutylamino)-8-oxo-7H-2,7-naphthyridin-3-yl]pyrimidin-1-ium-1-yl]-3-(2-aminopyrimidin-5-yl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-2-methylbutyl]-6-(2-aminopyrimidin-5-yl)-8-(tert-butylamino)-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 123883070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).