1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide

C22H19N5O2 — CID 118239773

IUPAC1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide
SMILESNC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)NCC4)occ12
InChIInChI=1S/C22H19N5O2/c23-20(28)15-8-4-7-14-16(15)12-29-19(14)22-26-17-9-10-24-18(17)21(27-22)25-11-13-5-2-1-3-6-13/h1-8,12,24H,9-11H2,(H2,23,28)(H,25,26,27)
InChIKeyRHVPTQJEADJMIQ-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.57
Rot. Bonds5

About 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide

1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide (PubChem CID 118239773) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide
PubChem CID118239773
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide
SMILESNC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)NCC4)occ12
InChIInChI=1S/C22H19N5O2/c23-20(28)15-8-4-7-14-16(15)12-29-19(14)22-26-17-9-10-24-18(17)21(27-22)25-11-13-5-2-1-3-6-13/h1-8,12,24H,9-11H2,(H2,23,28)(H,25,26,27)
InChIKeyRHVPTQJEADJMIQ-UHFFFAOYSA-N
XLogP3.57
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide
CID 118239431
3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
CID 118239881
1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide
CID 122685492
3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239600
3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide
CID 118239758
3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 122685183
1-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2H-isoindole-4-carboxamide
CID 118240416
3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]-2H-indazole-7-carboxamide
CID 122685453
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118240512
3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2H-indazole-7-carboxamide
CID 118239953
3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
CID 118240520
1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide
CID 122685178

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide (CID 118239773) is 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide is NC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)NCC4)occ12.
What is the InChIKey of 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide?
The InChIKey is RHVPTQJEADJMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2/c23-20(28)15-8-4-7-14-16(15)12-29-19(14)22-26-17-9-10-24-18(17)21(27-22)25-11-13-5-2-1-3-6-13/h1-8,12,24H,9-11H2,(H2,23,28)(H,25,26,27).
What are the key properties of 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide?
1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide has a molecular weight of 385.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide is sourced from PubChem (CID 118239773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).