3-[4-[(3-aminopropylamino)methyl]phenyl]-6-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-one

C16H18IN5O — CID 118700030

IUPAC3-[4-[(3-aminopropylamino)methyl]phenyl]-6-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCNCc1ccc(-n2cc3cc(I)[nH]c3nc2=O)cc1
InChIInChI=1S/C16H18IN5O/c17-14-8-12-10-22(16(23)21-15(12)20-14)13-4-2-11(3-5-13)9-19-7-1-6-18/h2-5,8,10,19H,1,6-7,9,18H2,(H,20,21,23)
InChIKeyHIUIYKQDTWCWFW-UHFFFAOYSA-N
MW423.26 g/mol
LogP1.76
Rot. Bonds6

About 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[(3-aminopropylamino)methyl]phenyl]-6-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 118700030) has the molecular formula C16H18IN5O and a molecular weight of 423.26 g/mol. Its IUPAC name is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[(3-aminopropylamino)methyl]phenyl]-6-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID118700030
Molecular FormulaC16H18IN5O
Molecular Weight423.26 g/mol
Exact Mass423.06
IUPAC Name3-[4-[(3-aminopropylamino)methyl]phenyl]-6-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCNCc1ccc(-n2cc3cc(I)[nH]c3nc2=O)cc1
InChIInChI=1S/C16H18IN5O/c17-14-8-12-10-22(16(23)21-15(12)20-14)13-4-2-11(3-5-13)9-19-7-1-6-18/h2-5,8,10,19H,1,6-7,9,18H2,(H,20,21,23)
InChIKeyHIUIYKQDTWCWFW-UHFFFAOYSA-N
XLogP1.76
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 118700030) is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCNCc1ccc(-n2cc3cc(I)[nH]c3nc2=O)cc1.
What is the InChIKey of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is HIUIYKQDTWCWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN5O/c17-14-8-12-10-22(16(23)21-15(12)20-14)13-4-2-11(3-5-13)9-19-7-1-6-18/h2-5,8,10,19H,1,6-7,9,18H2,(H,20,21,23).
What are the key properties of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[(3-aminopropylamino)methyl]phenyl]-6-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 423.26 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-iodo-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 118700030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).