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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Related Compounds

2-[3-[[4-[6-[3-[3-(2-aminoethylamino)propoxy]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 134447055
benzyl N-[4-[3-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-(trifluoromethoxy)phenyl]butyl]carbamate
CID 66581926
4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 158417814
4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 161246378
3-[4-[[3-(aminomethylamino)propylamino]methyl]phenyl]-6-[3-chloro-2-fluoro-5-(3-methylbutyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 134389737
2,6-difluoro-4-[3-[4-[(3-fluoropropylamino)methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzamide
CID 66581620
2-[3-[[4-[2-oxo-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 70645648
2-[3-[[4-[6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 134447042
3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 134446938
2-[3-[[4-[6-[5-(4-aminobutyl)-2-chloro-3-(trifluoromethylsulfinyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 71475520
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-6-(2-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 66581999

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).