N-(3-aminopropyl)-N-[1-(3-benzyl-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide

C28H33N5O2 — CID 54758308

IUPACN-(3-aminopropyl)-N-[1-(3-benzyl-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
SMILESCCC(c1nc2ccn(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C28H33N5O2/c1-4-24(32(17-8-16-29)27(34)22-13-11-20(2)12-14-22)26-30-23-15-18-31(3)25(23)28(35)33(26)19-21-9-6-5-7-10-21/h5-7,9-15,18,24H,4,8,16-17,19,29H2,1-3H3
InChIKeyNDKLWLWCAWTABU-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.03
Rot. Bonds9

About N-(3-aminopropyl)-N-[1-(3-benzyl-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[1-(3-benzyl-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide (PubChem CID 54758308) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[1-(3-benzyl-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[1-(3-benzyl-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
PubChem CID54758308
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC NameN-(3-aminopropyl)-N-[1-(3-benzyl-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide
SMILESCCC(c1nc2ccn(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIInChI=1S/C28H33N5O2/c1-4-24(32(17-8-16-29)27(34)22-13-11-20(2)12-14-22)26-30-23-15-18-31(3)25(23)28(35)33(26)19-21-9-6-5-7-10-21/h5-7,9-15,18,24H,4,8,16-17,19,29H2,1-3H3
InChIKeyNDKLWLWCAWTABU-UHFFFAOYSA-N
XLogP4.03
TPSA86.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[1-(3-benzyl-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide (CID 54758308) is N-(3-aminopropyl)-N-[1-(3-benzyl-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[1-(3-benzyl-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[1-(3-benzyl-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide is CCC(c1nc2ccn(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[1-(3-benzyl-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide?
The InChIKey is NDKLWLWCAWTABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-4-24(32(17-8-16-29)27(34)22-13-11-20(2)12-14-22)26-30-23-15-18-31(3)25(23)28(35)33(26)19-21-9-6-5-7-10-21/h5-7,9-15,18,24H,4,8,16-17,19,29H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-N-[1-(3-benzyl-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[1-(3-benzyl-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide has a molecular weight of 471.61 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[1-(3-benzyl-5-methyl-4-oxopyrrolo[3,2-d]pyrimidin-2-yl)propyl]-4-methylbenzamide is sourced from PubChem (CID 54758308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).