N-(azetidin-3-yl)-4-tert-butylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

C35H49N9O2 — CID 159310924

IUPACN-(azetidin-3-yl)-4-tert-butylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(C(=O)NC2CNC2)cc1
InChIInChI=1S/C21H29N7O.C14H20N2O/c1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23;1-14(2,3)11-6-4-10(5-7-11)13(17)16-12-8-15-9-12/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);4-7,12,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyLCNLOTLSVKBRLV-UHFFFAOYSA-N
MW627.84 g/mol
LogP3.45
Rot. Bonds9

About N-(azetidin-3-yl)-4-tert-butylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

N-(azetidin-3-yl)-4-tert-butylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 159310924) has the molecular formula C35H49N9O2 and a molecular weight of 627.84 g/mol. Its IUPAC name is N-(azetidin-3-yl)-4-tert-butylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound NameN-(azetidin-3-yl)-4-tert-butylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
PubChem CID159310924
Molecular FormulaC35H49N9O2
Molecular Weight627.84 g/mol
Exact Mass627.40
IUPAC NameN-(azetidin-3-yl)-4-tert-butylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(C(=O)NC2CNC2)cc1
InChIInChI=1S/C21H29N7O.C14H20N2O/c1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23;1-14(2,3)11-6-4-10(5-7-11)13(17)16-12-8-15-9-12/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);4-7,12,15H,8-9H2,1-3H3,(H,16,17)
InChIKeyLCNLOTLSVKBRLV-UHFFFAOYSA-N
XLogP3.45
TPSA168.24 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.84
LogP ≤ 53.45
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-4-tert-butylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The IUPAC name of N-(azetidin-3-yl)-4-tert-butylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (CID 159310924) is N-(azetidin-3-yl)-4-tert-butylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for N-(azetidin-3-yl)-4-tert-butylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The canonical SMILES for N-(azetidin-3-yl)-4-tert-butylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(C(=O)NC2CNC2)cc1.
What is the InChIKey of N-(azetidin-3-yl)-4-tert-butylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The InChIKey is LCNLOTLSVKBRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O.C14H20N2O/c1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23;1-14(2,3)11-6-4-10(5-7-11)13(17)16-12-8-15-9-12/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);4-7,12,15H,8-9H2,1-3H3,(H,16,17).
What are the key properties of N-(azetidin-3-yl)-4-tert-butylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
N-(azetidin-3-yl)-4-tert-butylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 627.84 g/mol, XLogP of 3.45, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-4-tert-butylbenzamide;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 159310924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).