tert-butyl (2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine

C41H62N10O2 — CID 158458501

IUPACtert-butyl (2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESCc1nc2cc([C@@H]3CCCCN3)nn2c(N2CCCCC2)c1C.Cc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn2c(N2CCCCC2)c1C
InChIInChI=1S/C23H35N5O2.C18H27N5/c1-16-17(2)24-20-15-18(25-28(20)21(16)26-12-8-6-9-13-26)19-11-7-10-14-27(19)22(29)30-23(3,4)5;1-13-14(2)20-17-12-16(15-8-4-5-9-19-15)21-23(17)18(13)22-10-6-3-7-11-22/h15,19H,6-14H2,1-5H3;12,15,19H,3-11H2,1-2H3/t19-;15-/m00/s1
InChIKeyHEWFXJRYYOJWTP-JLKOHUAHSA-N
MW727.02 g/mol
LogP7.95
Rot. Bonds4

About tert-butyl (2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine

tert-butyl (2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 158458501) has the molecular formula C41H62N10O2 and a molecular weight of 727.02 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID158458501
Molecular FormulaC41H62N10O2
Molecular Weight727.02 g/mol
Exact Mass726.51
IUPAC Nametert-butyl (2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESCc1nc2cc([C@@H]3CCCCN3)nn2c(N2CCCCC2)c1C.Cc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn2c(N2CCCCC2)c1C
InChIInChI=1S/C23H35N5O2.C18H27N5/c1-16-17(2)24-20-15-18(25-28(20)21(16)26-12-8-6-9-13-26)19-11-7-10-14-27(19)22(29)30-23(3,4)5;1-13-14(2)20-17-12-16(15-8-4-5-9-19-15)21-23(17)18(13)22-10-6-3-7-11-22/h15,19H,6-14H2,1-5H3;12,15,19H,3-11H2,1-2H3/t19-;15-/m00/s1
InChIKeyHEWFXJRYYOJWTP-JLKOHUAHSA-N
XLogP7.95
TPSA108.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.02
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of tert-butyl (2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine (CID 158458501) is tert-butyl (2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for tert-butyl (2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for tert-butyl (2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine is Cc1nc2cc([C@@H]3CCCCN3)nn2c(N2CCCCC2)c1C.Cc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn2c(N2CCCCC2)c1C.
What is the InChIKey of tert-butyl (2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is HEWFXJRYYOJWTP-JLKOHUAHSA-N. The full InChI is InChI=1S/C23H35N5O2.C18H27N5/c1-16-17(2)24-20-15-18(25-28(20)21(16)26-12-8-6-9-13-26)19-11-7-10-14-27(19)22(29)30-23(3,4)5;1-13-14(2)20-17-12-16(15-8-4-5-9-19-15)21-23(17)18(13)22-10-6-3-7-11-22/h15,19H,6-14H2,1-5H3;12,15,19H,3-11H2,1-2H3/t19-;15-/m00/s1.
What are the key properties of tert-butyl (2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?
tert-butyl (2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 727.02 g/mol, XLogP of 7.95, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;5,6-dimethyl-7-piperidin-1-yl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 158458501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).