2-amino-N-[3-butyl-4-(3,4-dimethylpiperazin-1-yl)piperidin-3-yl]-6-chloro-3a-heptan-3-yl-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C29H57ClN8O — CID 134339799

IUPAC2-amino-N-[3-butyl-4-(3,4-dimethylpiperazin-1-yl)piperidin-3-yl]-6-chloro-3a-heptan-3-yl-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCC(CC)C12NCC(Cl)CN1NC(N)C2C(=O)NC1(CCCC)CNCCC1N1CCN(C)C(C)C1
InChIInChI=1S/C29H57ClN8O/c1-6-9-11-22(8-3)29-25(26(31)35-38(29)19-23(30)17-33-29)27(39)34-28(13-10-7-2)20-32-14-12-24(28)37-16-15-36(5)21(4)18-37/h21-26,32-33,35H,6-20,31H2,1-5H3,(H,34,39)
InChIKeyQGOTXBZBNFSGPF-UHFFFAOYSA-N
MW569.28 g/mol
LogP1.87
Rot. Bonds11

About 2-amino-N-[3-butyl-4-(3,4-dimethylpiperazin-1-yl)piperidin-3-yl]-6-chloro-3a-heptan-3-yl-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-N-[3-butyl-4-(3,4-dimethylpiperazin-1-yl)piperidin-3-yl]-6-chloro-3a-heptan-3-yl-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 134339799) has the molecular formula C29H57ClN8O and a molecular weight of 569.28 g/mol. Its IUPAC name is 2-amino-N-[3-butyl-4-(3,4-dimethylpiperazin-1-yl)piperidin-3-yl]-6-chloro-3a-heptan-3-yl-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[3-butyl-4-(3,4-dimethylpiperazin-1-yl)piperidin-3-yl]-6-chloro-3a-heptan-3-yl-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID134339799
Molecular FormulaC29H57ClN8O
Molecular Weight569.28 g/mol
Exact Mass568.43
IUPAC Name2-amino-N-[3-butyl-4-(3,4-dimethylpiperazin-1-yl)piperidin-3-yl]-6-chloro-3a-heptan-3-yl-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCCC(CC)C12NCC(Cl)CN1NC(N)C2C(=O)NC1(CCCC)CNCCC1N1CCN(C)C(C)C1
InChIInChI=1S/C29H57ClN8O/c1-6-9-11-22(8-3)29-25(26(31)35-38(29)19-23(30)17-33-29)27(39)34-28(13-10-7-2)20-32-14-12-24(28)37-16-15-36(5)21(4)18-37/h21-26,32-33,35H,6-20,31H2,1-5H3,(H,34,39)
InChIKeyQGOTXBZBNFSGPF-UHFFFAOYSA-N
XLogP1.87
TPSA100.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.28
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-amino-N-[3-butyl-4-(3,4-dimethylpiperazin-1-yl)piperidin-3-yl]-6-chloro-3a-heptan-3-yl-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide 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 2-amino-N-[3-butyl-4-(3,4-dimethylpiperazin-1-yl)piperidin-3-yl]-6-chloro-3a-heptan-3-yl-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-amino-N-[3-butyl-4-(3,4-dimethylpiperazin-1-yl)piperidin-3-yl]-6-chloro-3a-heptan-3-yl-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 134339799) is 2-amino-N-[3-butyl-4-(3,4-dimethylpiperazin-1-yl)piperidin-3-yl]-6-chloro-3a-heptan-3-yl-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[3-butyl-4-(3,4-dimethylpiperazin-1-yl)piperidin-3-yl]-6-chloro-3a-heptan-3-yl-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-amino-N-[3-butyl-4-(3,4-dimethylpiperazin-1-yl)piperidin-3-yl]-6-chloro-3a-heptan-3-yl-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCCC(CC)C12NCC(Cl)CN1NC(N)C2C(=O)NC1(CCCC)CNCCC1N1CCN(C)C(C)C1.
What is the InChIKey of 2-amino-N-[3-butyl-4-(3,4-dimethylpiperazin-1-yl)piperidin-3-yl]-6-chloro-3a-heptan-3-yl-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QGOTXBZBNFSGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57ClN8O/c1-6-9-11-22(8-3)29-25(26(31)35-38(29)19-23(30)17-33-29)27(39)34-28(13-10-7-2)20-32-14-12-24(28)37-16-15-36(5)21(4)18-37/h21-26,32-33,35H,6-20,31H2,1-5H3,(H,34,39).
What are the key properties of 2-amino-N-[3-butyl-4-(3,4-dimethylpiperazin-1-yl)piperidin-3-yl]-6-chloro-3a-heptan-3-yl-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-amino-N-[3-butyl-4-(3,4-dimethylpiperazin-1-yl)piperidin-3-yl]-6-chloro-3a-heptan-3-yl-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 569.28 g/mol, XLogP of 1.87, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-butyl-4-(3,4-dimethylpiperazin-1-yl)piperidin-3-yl]-6-chloro-3a-heptan-3-yl-2,3,4,5,6,7-hexahydro-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 134339799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).