3-[5-(3-aminopropylamino)pentyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one

C18H31N5O — CID 70645807

IUPAC3-[5-(3-aminopropylamino)pentyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCC(C)(C)c1cc2cn(CCCCCNCCCN)c(=O)nc2[nH]1
InChIInChI=1S/C18H31N5O/c1-18(2,3)15-12-14-13-23(17(24)22-16(14)21-15)11-6-4-5-9-20-10-7-8-19/h12-13,20H,4-11,19H2,1-3H3,(H,21,22,24)
InChIKeyIOXSUJVQWFCGBE-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.13
Rot. Bonds9

About 3-[5-(3-aminopropylamino)pentyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[5-(3-aminopropylamino)pentyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 70645807) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 3-[5-(3-aminopropylamino)pentyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[5-(3-aminopropylamino)pentyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID70645807
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name3-[5-(3-aminopropylamino)pentyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCC(C)(C)c1cc2cn(CCCCCNCCCN)c(=O)nc2[nH]1
InChIInChI=1S/C18H31N5O/c1-18(2,3)15-12-14-13-23(17(24)22-16(14)21-15)11-6-4-5-9-20-10-7-8-19/h12-13,20H,4-11,19H2,1-3H3,(H,21,22,24)
InChIKeyIOXSUJVQWFCGBE-UHFFFAOYSA-N
XLogP2.13
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-aminopropylamino)pentyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[5-(3-aminopropylamino)pentyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 70645807) is 3-[5-(3-aminopropylamino)pentyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[5-(3-aminopropylamino)pentyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[5-(3-aminopropylamino)pentyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one is CC(C)(C)c1cc2cn(CCCCCNCCCN)c(=O)nc2[nH]1.
What is the InChIKey of 3-[5-(3-aminopropylamino)pentyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is IOXSUJVQWFCGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-18(2,3)15-12-14-13-23(17(24)22-16(14)21-15)11-6-4-5-9-20-10-7-8-19/h12-13,20H,4-11,19H2,1-3H3,(H,21,22,24).
What are the key properties of 3-[5-(3-aminopropylamino)pentyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[5-(3-aminopropylamino)pentyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 333.48 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-aminopropylamino)pentyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 70645807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).