2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-[[1-(4-tert-butylphenyl)-2,2-difluoroethyl]amino]azetidine-1-carboximidamide

C37H53F2N11O — CID 160805909

IUPAC2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-[[1-(4-tert-butylphenyl)-2,2-difluoroethyl]amino]azetidine-1-carboximidamide
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.[H]/N=C(\N)N1CC(NC(c2ccc(C(C)(C)C)cc2)C(F)F)C1
InChIInChI=1S/C21H29N7O.C16H24F2N4/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;1-16(2,3)11-6-4-10(5-7-11)13(14(17)18)21-12-8-22(9-12)15(19)20/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);4-7,12-14,21H,8-9H2,1-3H3,(H3,19,20)
InChIKeySDRLIPSOQWZERA-UHFFFAOYSA-N
MW705.90 g/mol
LogP4.22
Rot. Bonds11

About 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-[[1-(4-tert-butylphenyl)-2,2-difluoroethyl]amino]azetidine-1-carboximidamide

2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-[[1-(4-tert-butylphenyl)-2,2-difluoroethyl]amino]azetidine-1-carboximidamide (PubChem CID 160805909) has the molecular formula C37H53F2N11O and a molecular weight of 705.90 g/mol. Its IUPAC name is 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-[[1-(4-tert-butylphenyl)-2,2-difluoroethyl]amino]azetidine-1-carboximidamide.

Molecular Properties

Compound Name2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-[[1-(4-tert-butylphenyl)-2,2-difluoroethyl]amino]azetidine-1-carboximidamide
PubChem CID160805909
Molecular FormulaC37H53F2N11O
Molecular Weight705.90 g/mol
Exact Mass705.44
IUPAC Name2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-[[1-(4-tert-butylphenyl)-2,2-difluoroethyl]amino]azetidine-1-carboximidamide
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.[H]/N=C(\N)N1CC(NC(c2ccc(C(C)(C)C)cc2)C(F)F)C1
InChIInChI=1S/C21H29N7O.C16H24F2N4/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;1-16(2,3)11-6-4-10(5-7-11)13(14(17)18)21-12-8-22(9-12)15(19)20/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);4-7,12-14,21H,8-9H2,1-3H3,(H3,19,20)
InChIKeySDRLIPSOQWZERA-UHFFFAOYSA-N
XLogP4.22
TPSA192.25 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.90
LogP ≤ 54.22
H-Bond Donors ≤ 57
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 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-[[1-(4-tert-butylphenyl)-2,2-difluoroethyl]amino]azetidine-1-carboximidamide?
The IUPAC name of 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-[[1-(4-tert-butylphenyl)-2,2-difluoroethyl]amino]azetidine-1-carboximidamide (CID 160805909) is 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-[[1-(4-tert-butylphenyl)-2,2-difluoroethyl]amino]azetidine-1-carboximidamide.
What is the SMILES notation for 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-[[1-(4-tert-butylphenyl)-2,2-difluoroethyl]amino]azetidine-1-carboximidamide?
The canonical SMILES for 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-[[1-(4-tert-butylphenyl)-2,2-difluoroethyl]amino]azetidine-1-carboximidamide is CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.[H]/N=C(\N)N1CC(NC(c2ccc(C(C)(C)C)cc2)C(F)F)C1.
What is the InChIKey of 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-[[1-(4-tert-butylphenyl)-2,2-difluoroethyl]amino]azetidine-1-carboximidamide?
The InChIKey is SDRLIPSOQWZERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O.C16H24F2N4/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;1-16(2,3)11-6-4-10(5-7-11)13(14(17)18)21-12-8-22(9-12)15(19)20/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);4-7,12-14,21H,8-9H2,1-3H3,(H3,19,20).
What are the key properties of 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-[[1-(4-tert-butylphenyl)-2,2-difluoroethyl]amino]azetidine-1-carboximidamide?
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-[[1-(4-tert-butylphenyl)-2,2-difluoroethyl]amino]azetidine-1-carboximidamide has a molecular weight of 705.90 g/mol, XLogP of 4.22, 11 rotatable bonds, 7 hydrogen bond donors, and 7 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)phenyl]methylamino]propyl]guanidine;3-[[1-(4-tert-butylphenyl)-2,2-difluoroethyl]amino]azetidine-1-carboximidamide is sourced from PubChem (CID 160805909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).