4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluoro-N-iodothiophene-2-carboxamide

C15H15FIN5O2S — CID 147289622

IUPAC4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluoro-N-iodothiophene-2-carboxamide
SMILESNc1nc2[nH]c(CCCCc3csc(C(=O)NI)c3F)cc2c(=O)[nH]1
InChIInChI=1S/C15H15FIN5O2S/c16-10-7(6-25-11(10)14(24)22-17)3-1-2-4-8-5-9-12(19-8)20-15(18)21-13(9)23/h5-6H,1-4H2,(H,22,24)(H4,18,19,20,21,23)
InChIKeyCTXOXZZAXQXJCF-UHFFFAOYSA-N
MW475.29 g/mol
LogP2.68
Rot. Bonds6

About 4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluoro-N-iodothiophene-2-carboxamide

4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluoro-N-iodothiophene-2-carboxamide (PubChem CID 147289622) has the molecular formula C15H15FIN5O2S and a molecular weight of 475.29 g/mol. Its IUPAC name is 4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluoro-N-iodothiophene-2-carboxamide.

Molecular Properties

Compound Name4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluoro-N-iodothiophene-2-carboxamide
PubChem CID147289622
Molecular FormulaC15H15FIN5O2S
Molecular Weight475.29 g/mol
Exact Mass475.00
IUPAC Name4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluoro-N-iodothiophene-2-carboxamide
SMILESNc1nc2[nH]c(CCCCc3csc(C(=O)NI)c3F)cc2c(=O)[nH]1
InChIInChI=1S/C15H15FIN5O2S/c16-10-7(6-25-11(10)14(24)22-17)3-1-2-4-8-5-9-12(19-8)20-15(18)21-13(9)23/h5-6H,1-4H2,(H,22,24)(H4,18,19,20,21,23)
InChIKeyCTXOXZZAXQXJCF-UHFFFAOYSA-N
XLogP2.68
TPSA116.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluorothiophene-2-carbonyl]amino]pentanedioic acid
CID 155530762
(2S)-2-[[4-[3-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]-3-fluorothiophene-2-carbonyl]amino]pentanedioic acid
CID 155518053
CI-972 free base
CID 135418361
5-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-2-carboxylic acid
CID 136044177
4-[[5-[3-(2-Amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophene-2-carbonyl]amino]butanoic acid
CID 136044175
2,6-Diamino-3,5-dihydro-7-(3-thienylmethyl)-4H-pyrrolo(3,2-d)pyrimidin-4-one hydrochloride monohydrate
CID 135565843
2-(carbamoylamino)-5-(4-fluorophenyl)-1H-pyrrole-3-carboxamide
CID 25005709
2-(carbamoylamino)-5-(3-fluorophenyl)-1H-pyrrole-3-carboxamide
CID 25006448
2-(carbamoylamino)-5-(2-fluorophenyl)-1H-pyrrole-3-carboxamide
CID 25006824
2-(carbamoylamino)-5-(3,5-difluorophenyl)-1H-pyrrole-3-carboxamide
CID 59285957
2,6-Diamino-7-thiophen-2-ylmethyl-3,5-dihydro-pyrrolo[3,2-d]pyrimidin-4-one; hydrochloride
CID 135789843
2-Amino-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136235433

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluoro-N-iodothiophene-2-carboxamide?
The IUPAC name of 4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluoro-N-iodothiophene-2-carboxamide (CID 147289622) is 4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluoro-N-iodothiophene-2-carboxamide.
What is the SMILES notation for 4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluoro-N-iodothiophene-2-carboxamide?
The canonical SMILES for 4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluoro-N-iodothiophene-2-carboxamide is Nc1nc2[nH]c(CCCCc3csc(C(=O)NI)c3F)cc2c(=O)[nH]1.
What is the InChIKey of 4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluoro-N-iodothiophene-2-carboxamide?
The InChIKey is CTXOXZZAXQXJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FIN5O2S/c16-10-7(6-25-11(10)14(24)22-17)3-1-2-4-8-5-9-12(19-8)20-15(18)21-13(9)23/h5-6H,1-4H2,(H,22,24)(H4,18,19,20,21,23).
What are the key properties of 4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluoro-N-iodothiophene-2-carboxamide?
4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluoro-N-iodothiophene-2-carboxamide has a molecular weight of 475.29 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]-3-fluoro-N-iodothiophene-2-carboxamide is sourced from PubChem (CID 147289622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).