tert-butyl N-(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[4-(dimethylaminosulfanyl)phenyl]carbamate;ethane

C22H30ClN5O2S — CID 143251416

IUPACtert-butyl N-(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[4-(dimethylaminosulfanyl)phenyl]carbamate;ethane
SMILESCC.Cc1cc2nc(Cl)cc(N(C(=O)OC(C)(C)C)c3ccc(SN(C)C)cc3)n2n1
InChIInChI=1S/C20H24ClN5O2S.C2H6/c1-13-11-17-22-16(21)12-18(26(17)23-13)25(19(27)28-20(2,3)4)14-7-9-15(10-8-14)29-24(5)6;1-2/h7-12H,1-6H3;1-2H3
InChIKeyDSXJRPKMOLNKTD-UHFFFAOYSA-N
MW464.04 g/mol
LogP6.36
Rot. Bonds4

About tert-butyl N-(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[4-(dimethylaminosulfanyl)phenyl]carbamate;ethane

tert-butyl N-(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[4-(dimethylaminosulfanyl)phenyl]carbamate;ethane (PubChem CID 143251416) has the molecular formula C22H30ClN5O2S and a molecular weight of 464.04 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[4-(dimethylaminosulfanyl)phenyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[4-(dimethylaminosulfanyl)phenyl]carbamate;ethane
PubChem CID143251416
Molecular FormulaC22H30ClN5O2S
Molecular Weight464.04 g/mol
Exact Mass463.18
IUPAC Nametert-butyl N-(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[4-(dimethylaminosulfanyl)phenyl]carbamate;ethane
SMILESCC.Cc1cc2nc(Cl)cc(N(C(=O)OC(C)(C)C)c3ccc(SN(C)C)cc3)n2n1
InChIInChI=1S/C20H24ClN5O2S.C2H6/c1-13-11-17-22-16(21)12-18(26(17)23-13)25(19(27)28-20(2,3)4)14-7-9-15(10-8-14)29-24(5)6;1-2/h7-12H,1-6H3;1-2H3
InChIKeyDSXJRPKMOLNKTD-UHFFFAOYSA-N
XLogP6.36
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.04
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[4-(dimethylaminosulfanyl)phenyl]carbamate;ethane with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
tert-butyl N-(4-ethoxyphenyl)-N-(5-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate
CID 58661890
tert-butyl N-(4-methylphenyl)-N-[4-(4-methylphenyl)phenyl]carbamate
CID 58261829
[5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]boronic acid
CID 176913758
7-methoxycarbonyl-2-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 143346586
tert-butyl N-(6-chloro-2-piperidin-1-ylpyrimidin-4-yl)-N-phenylcarbamate
CID 101261214
tert-butyl N-[5-chloro-3-(2-methoxyacetyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 176913724
tert-butyl N-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[3-(2-fluoroprop-2-enoylamino)phenyl]carbamate
CID 170358111
tert-butyl N-bromo-N-(4-chlorophenyl)carbamate
CID 87186979
tert-butyl N,N-bis(3-chlorophenyl)carbamate
CID 139244881
4-[(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 58662247
methyl 4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-2-carboxylate
CID 156664169

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[4-(dimethylaminosulfanyl)phenyl]carbamate;ethane?
The IUPAC name of tert-butyl N-(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[4-(dimethylaminosulfanyl)phenyl]carbamate;ethane (CID 143251416) is tert-butyl N-(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[4-(dimethylaminosulfanyl)phenyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[4-(dimethylaminosulfanyl)phenyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[4-(dimethylaminosulfanyl)phenyl]carbamate;ethane is CC.Cc1cc2nc(Cl)cc(N(C(=O)OC(C)(C)C)c3ccc(SN(C)C)cc3)n2n1.
What is the InChIKey of tert-butyl N-(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[4-(dimethylaminosulfanyl)phenyl]carbamate;ethane?
The InChIKey is DSXJRPKMOLNKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2S.C2H6/c1-13-11-17-22-16(21)12-18(26(17)23-13)25(19(27)28-20(2,3)4)14-7-9-15(10-8-14)29-24(5)6;1-2/h7-12H,1-6H3;1-2H3.
What are the key properties of tert-butyl N-(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[4-(dimethylaminosulfanyl)phenyl]carbamate;ethane?
tert-butyl N-(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[4-(dimethylaminosulfanyl)phenyl]carbamate;ethane has a molecular weight of 464.04 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloro-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[4-(dimethylaminosulfanyl)phenyl]carbamate;ethane is sourced from PubChem (CID 143251416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).