3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide

C24H23N5O2 — CID 118239852

IUPAC3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
SMILESCc1oc2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCCN2
InChIInChI=1S/C24H23N5O2/c1-14-19(16-9-5-10-17(21(25)30)20(16)31-14)24-28-22-18(11-6-12-26-22)23(29-24)27-13-15-7-3-2-4-8-15/h2-5,7-10H,6,11-13H2,1H3,(H2,25,30)(H2,26,27,28,29)
InChIKeyQZVQAWKPTSQIDY-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.27
Rot. Bonds5

About 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide

3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide (PubChem CID 118239852) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
PubChem CID118239852
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
SMILESCc1oc2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCCN2
InChIInChI=1S/C24H23N5O2/c1-14-19(16-9-5-10-17(21(25)30)20(16)31-14)24-28-22-18(11-6-12-26-22)23(29-24)27-13-15-7-3-2-4-8-15/h2-5,7-10H,6,11-13H2,1H3,(H2,25,30)(H2,26,27,28,29)
InChIKeyQZVQAWKPTSQIDY-UHFFFAOYSA-N
XLogP4.27
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide (CID 118239852) is 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide is Cc1oc2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3ccccc3)n1)CCCN2.
What is the InChIKey of 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide?
The InChIKey is QZVQAWKPTSQIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-14-19(16-9-5-10-17(21(25)30)20(16)31-14)24-28-22-18(11-6-12-26-22)23(29-24)27-13-15-7-3-2-4-8-15/h2-5,7-10H,6,11-13H2,1H3,(H2,25,30)(H2,26,27,28,29).
What are the key properties of 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide?
3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide is sourced from PubChem (CID 118239852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).