2-[3-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]propyl]guanidine

C17H29N7O2 — CID 70645852

IUPAC2-[3-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(CC(O)CNCCCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C17H29N7O2/c1-17(2,3)13-7-11-9-24(16(26)23-14(11)22-13)10-12(25)8-20-5-4-6-21-15(18)19/h7,9,12,20,25H,4-6,8,10H2,1-3H3,(H4,18,19,21)(H,22,23,26)
InChIKeyZCJHPDJHWKULNP-UHFFFAOYSA-N
MW363.47 g/mol
LogP-0.36
Rot. Bonds8

About 2-[3-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]propyl]guanidine

2-[3-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]propyl]guanidine (PubChem CID 70645852) has the molecular formula C17H29N7O2 and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-[3-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]propyl]guanidine
PubChem CID70645852
Molecular FormulaC17H29N7O2
Molecular Weight363.47 g/mol
Exact Mass363.24
IUPAC Name2-[3-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(CC(O)CNCCCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C17H29N7O2/c1-17(2,3)13-7-11-9-24(16(26)23-14(11)22-13)10-12(25)8-20-5-4-6-21-15(18)19/h7,9,12,20,25H,4-6,8,10H2,1-3H3,(H4,18,19,21)(H,22,23,26)
InChIKeyZCJHPDJHWKULNP-UHFFFAOYSA-N
XLogP-0.36
TPSA147.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 5-0.36
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-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propylamino]propyl]guanidine
CID 70645933
3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[3-(diaminomethylideneamino)propyl]propanamide
CID 70646050
N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]-3-(diaminomethylideneamino)propanamide
CID 70646053
3-amino-N-[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
CID 70646056
2-[2-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]ethyl]guanidine
CID 70653537
2-[3-[[2-hydroxy-3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]amino]propyl]guanidine
CID 118527440
2-[2-[[2-hydroxy-3-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]amino]ethyl]guanidine
CID 118527464
4-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]butanimidamide
CID 162184257

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]propyl]guanidine (CID 70645852) is 2-[3-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]propyl]guanidine is CC(C)(C)c1cc2cn(CC(O)CNCCCN=C(N)N)c(=O)nc2[nH]1.
What is the InChIKey of 2-[3-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]propyl]guanidine?
The InChIKey is ZCJHPDJHWKULNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O2/c1-17(2,3)13-7-11-9-24(16(26)23-14(11)22-13)10-12(25)8-20-5-4-6-21-15(18)19/h7,9,12,20,25H,4-6,8,10H2,1-3H3,(H4,18,19,21)(H,22,23,26).
What are the key properties of 2-[3-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]propyl]guanidine?
2-[3-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]propyl]guanidine has a molecular weight of 363.47 g/mol, XLogP of -0.36, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-2-hydroxypropyl]amino]propyl]guanidine is sourced from PubChem (CID 70645852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).