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

C26H39N9O — CID 122428298

IUPAC2-[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
SMILESC[C@H](CN)CN1CC[C@@H](c2cc3cn(-c4ccc([C@H](C)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)C1
InChIInChI=1S/C26H39N9O/c1-17(13-27)14-34-11-8-20(15-34)23-12-21-16-35(26(36)33-24(21)32-23)22-6-4-19(5-7-22)18(2)30-9-3-10-31-25(28)29/h4-7,12,16-18,20,30H,3,8-11,13-15,27H2,1-2H3,(H4,28,29,31)(H,32,33,36)/t17-,18+,20-/m1/s1
InChIKeyGAPMHNYEEATLPJ-WSTZPKSXSA-N
MW493.66 g/mol
LogP1.41
Rot. Bonds11

About 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

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 (PubChem CID 122428298) has the molecular formula C26H39N9O and a molecular weight of 493.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID122428298
Molecular FormulaC26H39N9O
Molecular Weight493.66 g/mol
Exact Mass493.33
IUPAC Name2-[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
SMILESC[C@H](CN)CN1CC[C@@H](c2cc3cn(-c4ccc([C@H](C)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)C1
InChIInChI=1S/C26H39N9O/c1-17(13-27)14-34-11-8-20(15-34)23-12-21-16-35(26(36)33-24(21)32-23)22-6-4-19(5-7-22)18(2)30-9-3-10-31-25(28)29/h4-7,12,16-18,20,30H,3,8-11,13-15,27H2,1-2H3,(H4,28,29,31)(H,32,33,36)/t17-,18+,20-/m1/s1
InChIKeyGAPMHNYEEATLPJ-WSTZPKSXSA-N
XLogP1.41
TPSA156.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[[(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-[[(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-[[(1S)-1-[4-[6-[3-chloro-5-(4-ethylcyclohexyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
CID 122450443
2-[3-[1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propylamino]propyl]guanidine
CID 134389806
2-[3-[[(1S)-1-[4-[6-[5-[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
CID 122428149
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
2-[3-[[(1S)-1-[4-[6-[5-[2-[1-(aminomethyl)cyclopropyl]ethyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
CID 122456570
4-[6-(1-carbamimidoylpiperidin-3-yl)-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-N-[3-(diaminomethylideneamino)propyl]benzamide
CID 66581916
2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine;(2S)-2-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methoxy]propan-1-amine
CID 161033220
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
[1-[2-(3-tert-butyl-5-chloro-4-fluorophenyl)ethyl]cyclopropyl]methanamine;2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
CID 158307314
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-[[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CN)CN1CC[C@@H](c2cc3cn(-c4ccc([C@H](C)NCCCN=C(N)N)cc4)c(=O)nc3[nH]2)C1.
What is the InChIKey of 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?
The InChIKey is GAPMHNYEEATLPJ-WSTZPKSXSA-N. The full InChI is InChI=1S/C26H39N9O/c1-17(13-27)14-34-11-8-20(15-34)23-12-21-16-35(26(36)33-24(21)32-23)22-6-4-19(5-7-22)18(2)30-9-3-10-31-25(28)29/h4-7,12,16-18,20,30H,3,8-11,13-15,27H2,1-2H3,(H4,28,29,31)(H,32,33,36)/t17-,18+,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 493.66 g/mol, XLogP of 1.41, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122428298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).