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

C22H31N7O — CID 90210287

IUPAC2-[3-[[(1R)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
SMILESC[C@@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1
InChIInChI=1S/C22H31N7O/c1-14(25-10-5-11-26-20(23)24)15-6-8-17(9-7-15)29-13-16-12-18(22(2,3)4)27-19(16)28-21(29)30/h6-9,12-14,25H,5,10-11H2,1-4H3,(H4,23,24,26)(H,27,28,30)/t14-/m1/s1
InChIKeyDSVWSTZQMLUHGL-CQSZACIVSA-N
MW409.54 g/mol
LogP2.33
Rot. Bonds7

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

2-[3-[[(1R)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine (PubChem CID 90210287) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is 2-[3-[[(1R)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[(1R)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
PubChem CID90210287
Molecular FormulaC22H31N7O
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC Name2-[3-[[(1R)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine
SMILESC[C@@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1
InChIInChI=1S/C22H31N7O/c1-14(25-10-5-11-26-20(23)24)15-6-8-17(9-7-15)29-13-16-12-18(22(2,3)4)27-19(16)28-21(29)30/h6-9,12-14,25H,5,10-11H2,1-4H3,(H4,23,24,26)(H,27,28,30)/t14-/m1/s1
InChIKeyDSVWSTZQMLUHGL-CQSZACIVSA-N
XLogP2.33
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1R)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine?
The IUPAC name of 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) is 2-[3-[[(1R)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[(1R)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[(1R)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine is C[C@@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1.
What is the InChIKey of 2-[3-[[(1R)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine?
The InChIKey is DSVWSTZQMLUHGL-CQSZACIVSA-N. The full InChI is InChI=1S/C22H31N7O/c1-14(25-10-5-11-26-20(23)24)15-6-8-17(9-7-15)29-13-16-12-18(22(2,3)4)27-19(16)28-21(29)30/h6-9,12-14,25H,5,10-11H2,1-4H3,(H4,23,24,26)(H,27,28,30)/t14-/m1/s1.
What are the key properties of 2-[3-[[(1R)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine?
2-[3-[[(1R)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 409.54 g/mol, XLogP of 2.33, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1R)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 90210287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).