tert-butyl 3-[7-amino-6-chloro-3-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C21H32ClN7O2 — CID 143440553

IUPACtert-butyl 3-[7-amino-6-chloro-3-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCNN(C)/C=C(\C)c1cnn2c(N)c(Cl)c(C3CCCN(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C21H32ClN7O2/c1-13(11-27(6)24-5)15-10-25-29-18(23)16(22)17(26-19(15)29)14-8-7-9-28(12-14)20(30)31-21(2,3)4/h10-11,14,24H,7-9,12,23H2,1-6H3/b13-11+
InChIKeyDUWVZWYHCLFCSU-ACCUITESSA-N
MW449.99 g/mol
LogP3.51
Rot. Bonds4

About tert-butyl 3-[7-amino-6-chloro-3-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 3-[7-amino-6-chloro-3-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 143440553) has the molecular formula C21H32ClN7O2 and a molecular weight of 449.99 g/mol. Its IUPAC name is tert-butyl 3-[7-amino-6-chloro-3-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-amino-6-chloro-3-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID143440553
Molecular FormulaC21H32ClN7O2
Molecular Weight449.99 g/mol
Exact Mass449.23
IUPAC Nametert-butyl 3-[7-amino-6-chloro-3-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCNN(C)/C=C(\C)c1cnn2c(N)c(Cl)c(C3CCCN(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C21H32ClN7O2/c1-13(11-27(6)24-5)15-10-25-29-18(23)16(22)17(26-19(15)29)14-8-7-9-28(12-14)20(30)31-21(2,3)4/h10-11,14,24H,7-9,12,23H2,1-6H3/b13-11+
InChIKeyDUWVZWYHCLFCSU-ACCUITESSA-N
XLogP3.51
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[7-amino-6-chloro-3-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate 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 tert-butyl 3-[7-amino-6-chloro-3-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-amino-6-chloro-3-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 143440553) is tert-butyl 3-[7-amino-6-chloro-3-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-amino-6-chloro-3-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-amino-6-chloro-3-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CNN(C)/C=C(\C)c1cnn2c(N)c(Cl)c(C3CCCN(C(=O)OC(C)(C)C)C3)nc12.
What is the InChIKey of tert-butyl 3-[7-amino-6-chloro-3-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is DUWVZWYHCLFCSU-ACCUITESSA-N. The full InChI is InChI=1S/C21H32ClN7O2/c1-13(11-27(6)24-5)15-10-25-29-18(23)16(22)17(26-19(15)29)14-8-7-9-28(12-14)20(30)31-21(2,3)4/h10-11,14,24H,7-9,12,23H2,1-6H3/b13-11+.
What are the key properties of tert-butyl 3-[7-amino-6-chloro-3-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-amino-6-chloro-3-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 449.99 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-amino-6-chloro-3-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 143440553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).