2-[3-[[(1R)-1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-3-hydroxypropyl]amino]propyl]guanidine

C21H29N7O2 — CID 134389822

IUPAC2-[3-[[(1R)-1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-3-hydroxypropyl]amino]propyl]guanidine
SMILESCCc1cc2cn(-c3ccc([C@@H](CCO)NCCCN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C21H29N7O2/c1-2-16-12-15-13-28(21(30)27-19(15)26-16)17-6-4-14(5-7-17)18(8-11-29)24-9-3-10-25-20(22)23/h4-7,12-13,18,24,29H,2-3,8-11H2,1H3,(H4,22,23,25)(H,26,27,30)/t18-/m1/s1
InChIKeyCJHSVJKOFLZMDZ-GOSISDBHSA-N
MW411.51 g/mol
LogP0.95
Rot. Bonds10

About 2-[3-[[(1R)-1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-3-hydroxypropyl]amino]propyl]guanidine

2-[3-[[(1R)-1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-3-hydroxypropyl]amino]propyl]guanidine (PubChem CID 134389822) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[3-[[(1R)-1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-3-hydroxypropyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[(1R)-1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-3-hydroxypropyl]amino]propyl]guanidine
PubChem CID134389822
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name2-[3-[[(1R)-1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-3-hydroxypropyl]amino]propyl]guanidine
SMILESCCc1cc2cn(-c3ccc([C@@H](CCO)NCCCN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C21H29N7O2/c1-2-16-12-15-13-28(21(30)27-19(15)26-16)17-6-4-14(5-7-17)18(8-11-29)24-9-3-10-25-20(22)23/h4-7,12-13,18,24,29H,2-3,8-11H2,1H3,(H4,22,23,25)(H,26,27,30)/t18-/m1/s1
InChIKeyCJHSVJKOFLZMDZ-GOSISDBHSA-N
XLogP0.95
TPSA147.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 50.95
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-[[(1S)-1-[4-(2-oxo-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]butyl]amino]propyl]guanidine
CID 134389872
2-[3-[1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propylamino]propyl]guanidine
CID 134389806
2-[3-[[(1R)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
CID 90210287
2-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane
CID 145398425
2-[3-[[(1S)-1-[4-[6-[3-[(1R,4R)-4-amino-1-hydroxypentyl]-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
CID 122428712
2-amino-N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]-3-hydroxypropanimidamide
CID 145398326
2-[3-[[(1S)-1-[4-[6-[(3R)-1-[(2R)-3-amino-2-methylpropyl]pyrrolidin-3-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
CID 122428298
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-(3-tert-butylphenyl)propan-1-ol
CID 161186633
3-amino-6-[3-[3-[4-[1-[3-(1-aminoethylideneamino)propylamino]butyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-5-chloro-4-fluorophenyl]hexanamide
CID 145398112
2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine;2-[4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butyl]guanidine
CID 158672820
N'-[3-[[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide
CID 145398274
2-[3-[[(1R)-1-[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
CID 71475679

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1R)-1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-3-hydroxypropyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[(1R)-1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-3-hydroxypropyl]amino]propyl]guanidine (CID 134389822) is 2-[3-[[(1R)-1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-3-hydroxypropyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[(1R)-1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-3-hydroxypropyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[(1R)-1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-3-hydroxypropyl]amino]propyl]guanidine is CCc1cc2cn(-c3ccc([C@@H](CCO)NCCCN=C(N)N)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 2-[3-[[(1R)-1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-3-hydroxypropyl]amino]propyl]guanidine?
The InChIKey is CJHSVJKOFLZMDZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-2-16-12-15-13-28(21(30)27-19(15)26-16)17-6-4-14(5-7-17)18(8-11-29)24-9-3-10-25-20(22)23/h4-7,12-13,18,24,29H,2-3,8-11H2,1H3,(H4,22,23,25)(H,26,27,30)/t18-/m1/s1.
What are the key properties of 2-[3-[[(1R)-1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-3-hydroxypropyl]amino]propyl]guanidine?
2-[3-[[(1R)-1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-3-hydroxypropyl]amino]propyl]guanidine has a molecular weight of 411.51 g/mol, XLogP of 0.95, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1R)-1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-3-hydroxypropyl]amino]propyl]guanidine is sourced from PubChem (CID 134389822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).