4-(1,3-dihydro-2-benzofuran-5-ylsulfanyl)-1,5-dimethyl-N-[(2-methylpyrido[4,3-d]pyrimidin-5-yl)methyl]pyrrole-2-carboxamide

C24H23N5O2S — CID 177323637

IUPAC4-(1,3-dihydro-2-benzofuran-5-ylsulfanyl)-1,5-dimethyl-N-[(2-methylpyrido[4,3-d]pyrimidin-5-yl)methyl]pyrrole-2-carboxamide
SMILESCc1ncc2c(CNC(=O)c3cc(Sc4ccc5c(c4)COC5)c(C)n3C)nccc2n1
InChIInChI=1S/C24H23N5O2S/c1-14-23(32-18-5-4-16-12-31-13-17(16)8-18)9-22(29(14)3)24(30)27-11-21-19-10-26-15(2)28-20(19)6-7-25-21/h4-10H,11-13H2,1-3H3,(H,27,30)
InChIKeyUKXPIDNXRYNAQN-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.09
Rot. Bonds5

About 4-(1,3-dihydro-2-benzofuran-5-ylsulfanyl)-1,5-dimethyl-N-[(2-methylpyrido[4,3-d]pyrimidin-5-yl)methyl]pyrrole-2-carboxamide

4-(1,3-dihydro-2-benzofuran-5-ylsulfanyl)-1,5-dimethyl-N-[(2-methylpyrido[4,3-d]pyrimidin-5-yl)methyl]pyrrole-2-carboxamide (PubChem CID 177323637) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-(1,3-dihydro-2-benzofuran-5-ylsulfanyl)-1,5-dimethyl-N-[(2-methylpyrido[4,3-d]pyrimidin-5-yl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(1,3-dihydro-2-benzofuran-5-ylsulfanyl)-1,5-dimethyl-N-[(2-methylpyrido[4,3-d]pyrimidin-5-yl)methyl]pyrrole-2-carboxamide
PubChem CID177323637
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name4-(1,3-dihydro-2-benzofuran-5-ylsulfanyl)-1,5-dimethyl-N-[(2-methylpyrido[4,3-d]pyrimidin-5-yl)methyl]pyrrole-2-carboxamide
SMILESCc1ncc2c(CNC(=O)c3cc(Sc4ccc5c(c4)COC5)c(C)n3C)nccc2n1
InChIInChI=1S/C24H23N5O2S/c1-14-23(32-18-5-4-16-12-31-13-17(16)8-18)9-22(29(14)3)24(30)27-11-21-19-10-26-15(2)28-20(19)6-7-25-21/h4-10H,11-13H2,1-3H3,(H,27,30)
InChIKeyUKXPIDNXRYNAQN-UHFFFAOYSA-N
XLogP4.09
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydro-2-benzofuran-5-ylsulfanyl)-1,5-dimethyl-N-[(2-methylpyrido[4,3-d]pyrimidin-5-yl)methyl]pyrrole-2-carboxamide?
The IUPAC name of 4-(1,3-dihydro-2-benzofuran-5-ylsulfanyl)-1,5-dimethyl-N-[(2-methylpyrido[4,3-d]pyrimidin-5-yl)methyl]pyrrole-2-carboxamide (CID 177323637) is 4-(1,3-dihydro-2-benzofuran-5-ylsulfanyl)-1,5-dimethyl-N-[(2-methylpyrido[4,3-d]pyrimidin-5-yl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-(1,3-dihydro-2-benzofuran-5-ylsulfanyl)-1,5-dimethyl-N-[(2-methylpyrido[4,3-d]pyrimidin-5-yl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-(1,3-dihydro-2-benzofuran-5-ylsulfanyl)-1,5-dimethyl-N-[(2-methylpyrido[4,3-d]pyrimidin-5-yl)methyl]pyrrole-2-carboxamide is Cc1ncc2c(CNC(=O)c3cc(Sc4ccc5c(c4)COC5)c(C)n3C)nccc2n1.
What is the InChIKey of 4-(1,3-dihydro-2-benzofuran-5-ylsulfanyl)-1,5-dimethyl-N-[(2-methylpyrido[4,3-d]pyrimidin-5-yl)methyl]pyrrole-2-carboxamide?
The InChIKey is UKXPIDNXRYNAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-14-23(32-18-5-4-16-12-31-13-17(16)8-18)9-22(29(14)3)24(30)27-11-21-19-10-26-15(2)28-20(19)6-7-25-21/h4-10H,11-13H2,1-3H3,(H,27,30).
What are the key properties of 4-(1,3-dihydro-2-benzofuran-5-ylsulfanyl)-1,5-dimethyl-N-[(2-methylpyrido[4,3-d]pyrimidin-5-yl)methyl]pyrrole-2-carboxamide?
4-(1,3-dihydro-2-benzofuran-5-ylsulfanyl)-1,5-dimethyl-N-[(2-methylpyrido[4,3-d]pyrimidin-5-yl)methyl]pyrrole-2-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydro-2-benzofuran-5-ylsulfanyl)-1,5-dimethyl-N-[(2-methylpyrido[4,3-d]pyrimidin-5-yl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 177323637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).