tert-butyl (2S)-2-[7-chloro-6-[(1-ethylazetidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate

C23H34ClN5O2 — CID 126536895

IUPACtert-butyl (2S)-2-[7-chloro-6-[(1-ethylazetidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCCN1CC(Cc2c(C)nc3cc([C@@H]4CCCCN4C(=O)OC(C)(C)C)nn3c2Cl)C1
InChIInChI=1S/C23H34ClN5O2/c1-6-27-13-16(14-27)11-17-15(2)25-20-12-18(26-29(20)21(17)24)19-9-7-8-10-28(19)22(30)31-23(3,4)5/h12,16,19H,6-11,13-14H2,1-5H3/t19-/m0/s1
InChIKeySLCZBRKLOZLIAM-IBGZPJMESA-N
MW448.01 g/mol
LogP4.65
Rot. Bonds4

About tert-butyl (2S)-2-[7-chloro-6-[(1-ethylazetidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate

tert-butyl (2S)-2-[7-chloro-6-[(1-ethylazetidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate (PubChem CID 126536895) has the molecular formula C23H34ClN5O2 and a molecular weight of 448.01 g/mol. Its IUPAC name is tert-butyl (2S)-2-[7-chloro-6-[(1-ethylazetidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[7-chloro-6-[(1-ethylazetidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
PubChem CID126536895
Molecular FormulaC23H34ClN5O2
Molecular Weight448.01 g/mol
Exact Mass447.24
IUPAC Nametert-butyl (2S)-2-[7-chloro-6-[(1-ethylazetidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCCN1CC(Cc2c(C)nc3cc([C@@H]4CCCCN4C(=O)OC(C)(C)C)nn3c2Cl)C1
InChIInChI=1S/C23H34ClN5O2/c1-6-27-13-16(14-27)11-17-15(2)25-20-12-18(26-29(20)21(17)24)19-9-7-8-10-28(19)22(30)31-23(3,4)5/h12,16,19H,6-11,13-14H2,1-5H3/t19-/m0/s1
InChIKeySLCZBRKLOZLIAM-IBGZPJMESA-N
XLogP4.65
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[7-chloro-6-[(1-ethylazetidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(7-chloro-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 76668456
tert-butyl (2S)-2-(7-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 58029963
tert-butyl 2-[5-(azetidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate
CID 76667892
tert-butyl 2-(9-amino-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-2-yl)piperidine-1-carboxylate
CID 121406413
3-[2-[(2S)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-prop-2-ynylpropanamide
CID 124970331
tert-butyl 2-(2,5-dimethylpyrazol-3-yl)piperidine-1-carboxylate
CID 175471053
3-[2-[(2S)-1-(cyclopropanecarbonyl)piperidin-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-cyclopropylpropanamide
CID 125003838
tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 58029491
tert-butyl (2R)-2-(3-amino-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 58029440
tert-butyl (2R)-2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 86329095
tert-butyl 2-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71634364
tert-butyl (2S)-2-(5,7-dimethylpyrazolo[1,5-a]pyridin-2-yl)piperidine-1-carboxylate;5,7-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyridine
CID 157399695

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[7-chloro-6-[(1-ethylazetidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[7-chloro-6-[(1-ethylazetidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate (CID 126536895) is tert-butyl (2S)-2-[7-chloro-6-[(1-ethylazetidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[7-chloro-6-[(1-ethylazetidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[7-chloro-6-[(1-ethylazetidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate is CCN1CC(Cc2c(C)nc3cc([C@@H]4CCCCN4C(=O)OC(C)(C)C)nn3c2Cl)C1.
What is the InChIKey of tert-butyl (2S)-2-[7-chloro-6-[(1-ethylazetidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate?
The InChIKey is SLCZBRKLOZLIAM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H34ClN5O2/c1-6-27-13-16(14-27)11-17-15(2)25-20-12-18(26-29(20)21(17)24)19-9-7-8-10-28(19)22(30)31-23(3,4)5/h12,16,19H,6-11,13-14H2,1-5H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[7-chloro-6-[(1-ethylazetidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[7-chloro-6-[(1-ethylazetidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate has a molecular weight of 448.01 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[7-chloro-6-[(1-ethylazetidin-3-yl)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126536895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).