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

C24H23N5O3 — CID 122685211

IUPAC1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-(hydroxymethyl)indole-4-carboxamide
SMILESNC(=O)c1cccc2c1cc(CO)n2-c1nc(NCc2ccccc2)c2c(n1)OCCC2
InChIInChI=1S/C24H23N5O3/c25-21(31)17-8-4-10-20-19(17)12-16(14-30)29(20)24-27-22(18-9-5-11-32-23(18)28-24)26-13-15-6-2-1-3-7-15/h1-4,6-8,10,12,30H,5,9,11,13-14H2,(H2,25,31)(H,26,27,28)
InChIKeyGNNKBMOHWQFEMM-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.95
Rot. Bonds6

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

1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-(hydroxymethyl)indole-4-carboxamide (PubChem CID 122685211) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-(hydroxymethyl)indole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-(hydroxymethyl)indole-4-carboxamide
PubChem CID122685211
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-(hydroxymethyl)indole-4-carboxamide
SMILESNC(=O)c1cccc2c1cc(CO)n2-c1nc(NCc2ccccc2)c2c(n1)OCCC2
InChIInChI=1S/C24H23N5O3/c25-21(31)17-8-4-10-20-19(17)12-16(14-30)29(20)24-27-22(18-9-5-11-32-23(18)28-24)26-13-15-6-2-1-3-7-15/h1-4,6-8,10,12,30H,5,9,11,13-14H2,(H2,25,31)(H,26,27,28)
InChIKeyGNNKBMOHWQFEMM-UHFFFAOYSA-N
XLogP2.95
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(aminomethyl)-1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]indole-4-carboxamide
CID 122685501
1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 122685291
1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide
CID 118239936
1-[4-(benzylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-propan-2-ylindole-4-carboxamide
CID 73051760
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-yl]-2-methylindole-4-carboxamide
CID 118239588
[3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205218
3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]triazolo[1,5-a]pyridine-7-carboxamide
CID 118239817
3-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239478
1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141286
1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-6-fluoro-2-methoxybenzimidazole-4-carboxamide
CID 122685176
1-[4-(benzylamino)-8-(2-pyrrolidin-1-ylethoxy)-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylindole-4-carboxamide
CID 167452252
1-[4-(benzylamino)-6,8,9,10,11,11a-hexahydro-5H-pyrimido[4,5-a]quinolizin-2-yl]-2-methylindole-4-carboxamide
CID 130423782

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-(hydroxymethyl)indole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-(hydroxymethyl)indole-4-carboxamide (CID 122685211) is 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-(hydroxymethyl)indole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-(hydroxymethyl)indole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-(hydroxymethyl)indole-4-carboxamide is NC(=O)c1cccc2c1cc(CO)n2-c1nc(NCc2ccccc2)c2c(n1)OCCC2.
What is the InChIKey of 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-(hydroxymethyl)indole-4-carboxamide?
The InChIKey is GNNKBMOHWQFEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c25-21(31)17-8-4-10-20-19(17)12-16(14-30)29(20)24-27-22(18-9-5-11-32-23(18)28-24)26-13-15-6-2-1-3-7-15/h1-4,6-8,10,12,30H,5,9,11,13-14H2,(H2,25,31)(H,26,27,28).
What are the key properties of 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-(hydroxymethyl)indole-4-carboxamide?
1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-(hydroxymethyl)indole-4-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-(hydroxymethyl)indole-4-carboxamide is sourced from PubChem (CID 122685211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).