2-[3-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine

C19H29N7O — CID 70645845

IUPAC2-[3-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(C3=CCN(CCCN=C(N)N)CC3)c(=O)nc2[nH]1
InChIInChI=1S/C19H29N7O/c1-19(2,3)15-11-13-12-26(18(27)24-16(13)23-15)14-5-9-25(10-6-14)8-4-7-22-17(20)21/h5,11-12H,4,6-10H2,1-3H3,(H4,20,21,22)(H,23,24,27)
InChIKeyBTTNRZBKOTVGDR-UHFFFAOYSA-N
MW371.49 g/mol
LogP1.23
Rot. Bonds5

About 2-[3-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine

2-[3-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine (PubChem CID 70645845) has the molecular formula C19H29N7O and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-[3-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine
PubChem CID70645845
Molecular FormulaC19H29N7O
Molecular Weight371.49 g/mol
Exact Mass371.24
IUPAC Name2-[3-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(C3=CCN(CCCN=C(N)N)CC3)c(=O)nc2[nH]1
InChIInChI=1S/C19H29N7O/c1-19(2,3)15-11-13-12-26(18(27)24-16(13)23-15)14-5-9-25(10-6-14)8-4-7-22-17(20)21/h5,11-12H,4,6-10H2,1-3H3,(H4,20,21,22)(H,23,24,27)
InChIKeyBTTNRZBKOTVGDR-UHFFFAOYSA-N
XLogP1.23
TPSA118.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 51.23
H-Bond Donors ≤ 53
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-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine?
The IUPAC name of 2-[3-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine (CID 70645845) is 2-[3-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine is CC(C)(C)c1cc2cn(C3=CCN(CCCN=C(N)N)CC3)c(=O)nc2[nH]1.
What is the InChIKey of 2-[3-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine?
The InChIKey is BTTNRZBKOTVGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O/c1-19(2,3)15-11-13-12-26(18(27)24-16(13)23-15)14-5-9-25(10-6-14)8-4-7-22-17(20)21/h5,11-12H,4,6-10H2,1-3H3,(H4,20,21,22)(H,23,24,27).
What are the key properties of 2-[3-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine?
2-[3-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine has a molecular weight of 371.49 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]guanidine is sourced from PubChem (CID 70645845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).