2-[3-[[4-[6-(1,3-dithietan-2-yl)-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

C19H25N7OS2 — CID 123601940

IUPAC2-[3-[[4-[6-(1,3-dithietan-2-yl)-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESNC(N)=NCCCNCc1ccc(N2C=C3C=C(C4SCS4)NC3NC2=O)cc1
InChIInChI=1S/C19H25N7OS2/c20-18(21)23-7-1-6-22-9-12-2-4-14(5-3-12)26-10-13-8-15(17-28-11-29-17)24-16(13)25-19(26)27/h2-5,8,10,16-17,22,24H,1,6-7,9,11H2,(H,25,27)(H4,20,21,23)
InChIKeySFTZNQZVORMNCU-UHFFFAOYSA-N
MW431.59 g/mol
LogP1.43
Rot. Bonds8

About 2-[3-[[4-[6-(1,3-dithietan-2-yl)-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

2-[3-[[4-[6-(1,3-dithietan-2-yl)-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 123601940) has the molecular formula C19H25N7OS2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 2-[3-[[4-[6-(1,3-dithietan-2-yl)-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[6-(1,3-dithietan-2-yl)-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
PubChem CID123601940
Molecular FormulaC19H25N7OS2
Molecular Weight431.59 g/mol
Exact Mass431.16
IUPAC Name2-[3-[[4-[6-(1,3-dithietan-2-yl)-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESNC(N)=NCCCNCc1ccc(N2C=C3C=C(C4SCS4)NC3NC2=O)cc1
InChIInChI=1S/C19H25N7OS2/c20-18(21)23-7-1-6-22-9-12-2-4-14(5-3-12)26-10-13-8-15(17-28-11-29-17)24-16(13)25-19(26)27/h2-5,8,10,16-17,22,24H,1,6-7,9,11H2,(H,25,27)(H4,20,21,23)
InChIKeySFTZNQZVORMNCU-UHFFFAOYSA-N
XLogP1.43
TPSA120.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 51.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[4-[6-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 123957096
4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]butanimidamide
CID 123618291
2-[3-[[4-[6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 123313148
2-[3-[1-[4-(2-oxo-6-sulfanyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethylamino]propyl]guanidine
CID 123488700
2-[3-[1-[4-(6-methylsulfanyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]prop-2-enylamino]propyl]guanidine
CID 123499820
2-[3-[[4-[6-[3-[2-imidazol-1-ylethyl(piperidin-4-yl)sulfamoyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 123269562
2-[3-[[2,2,2-trifluoro-1-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
CID 123630969
3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(2-cyclohexylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
CID 123421903
3-[3-(diaminomethylideneamino)propylamino]-3-[4-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propanoic acid
CID 123285686
2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylethanesulfonamide
CID 123633278
6-[2-(3-aminopiperidin-1-yl)ethyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
CID 123536245
2-[3-[[(1S)-1-[4-[6-[4-[(4S)-4-aminopentyl]-6-ethyl-2-pyridinyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
CID 123290143

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[6-(1,3-dithietan-2-yl)-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[6-(1,3-dithietan-2-yl)-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 123601940) is 2-[3-[[4-[6-(1,3-dithietan-2-yl)-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-[6-(1,3-dithietan-2-yl)-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[6-(1,3-dithietan-2-yl)-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is NC(N)=NCCCNCc1ccc(N2C=C3C=C(C4SCS4)NC3NC2=O)cc1.
What is the InChIKey of 2-[3-[[4-[6-(1,3-dithietan-2-yl)-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The InChIKey is SFTZNQZVORMNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7OS2/c20-18(21)23-7-1-6-22-9-12-2-4-14(5-3-12)26-10-13-8-15(17-28-11-29-17)24-16(13)25-19(26)27/h2-5,8,10,16-17,22,24H,1,6-7,9,11H2,(H,25,27)(H4,20,21,23).
What are the key properties of 2-[3-[[4-[6-(1,3-dithietan-2-yl)-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
2-[3-[[4-[6-(1,3-dithietan-2-yl)-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 431.59 g/mol, XLogP of 1.43, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[6-(1,3-dithietan-2-yl)-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 123601940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).