4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

C35H50Cl2N8O — CID 158417814

IUPAC4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1c(Cl)ccc(CCCCN)c1Cl.CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C21H29N7O.C14H21Cl2N/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)12-11(15)8-7-10(13(12)16)6-4-5-9-17/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);7-8H,4-6,9,17H2,1-3H3
InChIKeyHACPXCDQRCMRDC-UHFFFAOYSA-N
MW669.75 g/mol
LogP6.34
Rot. Bonds11

About 4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 158417814) has the molecular formula C35H50Cl2N8O and a molecular weight of 669.75 g/mol. Its IUPAC name is 4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
PubChem CID158417814
Molecular FormulaC35H50Cl2N8O
Molecular Weight669.75 g/mol
Exact Mass668.35
IUPAC Name4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1c(Cl)ccc(CCCCN)c1Cl.CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C21H29N7O.C14H21Cl2N/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)12-11(15)8-7-10(13(12)16)6-4-5-9-17/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);7-8H,4-6,9,17H2,1-3H3
InChIKeyHACPXCDQRCMRDC-UHFFFAOYSA-N
XLogP6.34
TPSA153.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.75
LogP ≤ 56.34
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'}

Analyze 4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The IUPAC name of 4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (CID 158417814) is 4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;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 4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is CC(C)(C)c1c(Cl)ccc(CCCCN)c1Cl.CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The InChIKey is HACPXCDQRCMRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O.C14H21Cl2N/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)12-11(15)8-7-10(13(12)16)6-4-5-9-17/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);7-8H,4-6,9,17H2,1-3H3.
What are the key properties of 4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;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 669.75 g/mol, XLogP of 6.34, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;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 158417814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).