2-[3-[[(1S)-1-[4-(2-oxo-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]butyl]amino]propyl]guanidine

C23H33N7O — CID 134389872

IUPAC2-[3-[[(1S)-1-[4-(2-oxo-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]butyl]amino]propyl]guanidine
SMILESCCC[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)C)[nH]c3nc2=O)cc1
InChIInChI=1S/C23H33N7O/c1-4-6-19(26-11-5-12-27-22(24)25)16-7-9-18(10-8-16)30-14-17-13-20(15(2)3)28-21(17)29-23(30)31/h7-10,13-15,19,26H,4-6,11-12H2,1-3H3,(H4,24,25,27)(H,28,29,31)/t19-/m0/s1
InChIKeyWPLVMQKJBIWQMH-IBGZPJMESA-N
MW423.57 g/mol
LogP2.93
Rot. Bonds10

About 2-[3-[[(1S)-1-[4-(2-oxo-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]butyl]amino]propyl]guanidine

2-[3-[[(1S)-1-[4-(2-oxo-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]butyl]amino]propyl]guanidine (PubChem CID 134389872) has the molecular formula C23H33N7O and a molecular weight of 423.57 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-(2-oxo-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]butyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[(1S)-1-[4-(2-oxo-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]butyl]amino]propyl]guanidine
PubChem CID134389872
Molecular FormulaC23H33N7O
Molecular Weight423.57 g/mol
Exact Mass423.27
IUPAC Name2-[3-[[(1S)-1-[4-(2-oxo-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]butyl]amino]propyl]guanidine
SMILESCCC[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)C)[nH]c3nc2=O)cc1
InChIInChI=1S/C23H33N7O/c1-4-6-19(26-11-5-12-27-22(24)25)16-7-9-18(10-8-16)30-14-17-13-20(15(2)3)28-21(17)29-23(30)31/h7-10,13-15,19,26H,4-6,11-12H2,1-3H3,(H4,24,25,27)(H,28,29,31)/t19-/m0/s1
InChIKeyWPLVMQKJBIWQMH-IBGZPJMESA-N
XLogP2.93
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-3-hydroxypropyl]amino]propyl]guanidine
CID 134389822
2-[3-[1-[4-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]propylamino]propyl]guanidine
CID 134389806
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-[[(1R)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
CID 90210287
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
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-[(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-[[(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-[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
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-[1-[5-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-3-(hydroxymethyl)-2-pyridinyl]butylamino]propyl]guanidine
CID 145398413
3-[4-(methylaminomethyl)phenyl]-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 134446938

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S)-1-[4-(2-oxo-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]butyl]amino]propyl]guanidine?
The IUPAC name of 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) is 2-[3-[[(1S)-1-[4-(2-oxo-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]butyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[(1S)-1-[4-(2-oxo-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]butyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[(1S)-1-[4-(2-oxo-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]butyl]amino]propyl]guanidine is CCC[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)C)[nH]c3nc2=O)cc1.
What is the InChIKey of 2-[3-[[(1S)-1-[4-(2-oxo-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]butyl]amino]propyl]guanidine?
The InChIKey is WPLVMQKJBIWQMH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33N7O/c1-4-6-19(26-11-5-12-27-22(24)25)16-7-9-18(10-8-16)30-14-17-13-20(15(2)3)28-21(17)29-23(30)31/h7-10,13-15,19,26H,4-6,11-12H2,1-3H3,(H4,24,25,27)(H,28,29,31)/t19-/m0/s1.
What are the key properties of 2-[3-[[(1S)-1-[4-(2-oxo-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]butyl]amino]propyl]guanidine?
2-[3-[[(1S)-1-[4-(2-oxo-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]butyl]amino]propyl]guanidine has a molecular weight of 423.57 g/mol, XLogP of 2.93, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S)-1-[4-(2-oxo-6-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]butyl]amino]propyl]guanidine is sourced from PubChem (CID 134389872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).