1-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methylpyrazol-4-yl)urea

C37H38N8O5 — CID 135344403

IUPAC1-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methylpyrazol-4-yl)urea
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3cnccc3C)cc3cc(NC(=O)Nc4cnn(C)c4)ncc23)c(OC)c1
InChIInChI=1S/C37H38N8O5/c1-23-11-12-38-18-30(23)32-13-26-14-35(43-37(46)41-27-17-40-44(2)22-27)39-19-31(26)36(42-32)45(20-24-7-9-28(47-3)15-33(24)49-5)21-25-8-10-29(48-4)16-34(25)50-6/h7-19,22H,20-21H2,1-6H3,(H2,39,41,43,46)
InChIKeyNTLCBYYKGXBNQV-UHFFFAOYSA-N
MW674.76 g/mol
LogP6.62
Rot. Bonds12

About 1-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methylpyrazol-4-yl)urea

1-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methylpyrazol-4-yl)urea (PubChem CID 135344403) has the molecular formula C37H38N8O5 and a molecular weight of 674.76 g/mol. Its IUPAC name is 1-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methylpyrazol-4-yl)urea
PubChem CID135344403
Molecular FormulaC37H38N8O5
Molecular Weight674.76 g/mol
Exact Mass674.30
IUPAC Name1-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methylpyrazol-4-yl)urea
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3cnccc3C)cc3cc(NC(=O)Nc4cnn(C)c4)ncc23)c(OC)c1
InChIInChI=1S/C37H38N8O5/c1-23-11-12-38-18-30(23)32-13-26-14-35(43-37(46)41-27-17-40-44(2)22-27)39-19-31(26)36(42-32)45(20-24-7-9-28(47-3)15-33(24)49-5)21-25-8-10-29(48-4)16-34(25)50-6/h7-19,22H,20-21H2,1-6H3,(H2,39,41,43,46)
InChIKeyNTLCBYYKGXBNQV-UHFFFAOYSA-N
XLogP6.62
TPSA137.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methylpyrazol-4-yl)urea?
The IUPAC name of 1-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methylpyrazol-4-yl)urea (CID 135344403) is 1-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methylpyrazol-4-yl)urea?
The canonical SMILES for 1-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methylpyrazol-4-yl)urea is COc1ccc(CN(Cc2ccc(OC)cc2OC)c2nc(-c3cnccc3C)cc3cc(NC(=O)Nc4cnn(C)c4)ncc23)c(OC)c1.
What is the InChIKey of 1-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methylpyrazol-4-yl)urea?
The InChIKey is NTLCBYYKGXBNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N8O5/c1-23-11-12-38-18-30(23)32-13-26-14-35(43-37(46)41-27-17-40-44(2)22-27)39-19-31(26)36(42-32)45(20-24-7-9-28(47-3)15-33(24)49-5)21-25-8-10-29(48-4)16-34(25)50-6/h7-19,22H,20-21H2,1-6H3,(H2,39,41,43,46).
What are the key properties of 1-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methylpyrazol-4-yl)urea?
1-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methylpyrazol-4-yl)urea has a molecular weight of 674.76 g/mol, XLogP of 6.62, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[bis[(2,4-dimethoxyphenyl)methyl]amino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-(1-methylpyrazol-4-yl)urea is sourced from PubChem (CID 135344403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).