1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]-2-[(2R)-2-hydroxycyclobutyl]ethanone;tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C38H44Cl2N8O6 — CID 159170783

About 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]-2-[(2R)-2-hydroxycyclobutyl]ethanone;tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]-2-[(2R)-2-hydroxycyclobutyl]ethanone;tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 159170783) has the molecular formula C38H44Cl2N8O6 and a molecular weight of 779.73 g/mol. Its IUPAC name is 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]-2-[(2R)-2-hydroxycyclobutyl]ethanone;tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]-2-[(2R)-2-hydroxycyclobutyl]ethanone;tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• PubChem CID: 159170783
• Molecular Formula: C38H44Cl2N8O6
• Molecular Weight: 779.73 g/mol
• Exact Mass: 778.28
• IUPAC Name: 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]-2-[(2R)-2-hydroxycyclobutyl]ethanone;tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)CC3CC[C@H]3O)cnn12.CN(Cc1ccccc1)c1cc(Cl)nc2c(C(=O)CC3CC[C@H]3O)cnn12
• InChI: InChI=1S/C20H21ClN4O2.C18H23ClN4O4/c1-24(12-13-5-3-2-4-6-13)19-10-18(21)23-20-15(11-22-25(19)20)17(27)9-14-7-8-16(14)26;1-18(2,3)27-17(26)22(4)15-8-14(19)21-16-11(9-20-23(15)16)13(25)7-10-5-6-12(10)24/h2-6,10-11,14,16,26H,7-9,12H2,1H3;8-10,12,24H,5-7H2,1-4H3/t14?,16-;10?,12-/m11/s1
• InChIKey: KLQUMEFBODKUEF-DSDMAAOMSA-N
• XLogP: 6.46
• TPSA: 167.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.73
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]-2-[(2R)-2-hydroxycyclobutyl]ethanone;tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The IUPAC name of 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]-2-[(2R)-2-hydroxycyclobutyl]ethanone;tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 159170783) is 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]-2-[(2R)-2-hydroxycyclobutyl]ethanone;tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

What is the SMILES notation for 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]-2-[(2R)-2-hydroxycyclobutyl]ethanone;tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The canonical SMILES for 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]-2-[(2R)-2-hydroxycyclobutyl]ethanone;tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)CC3CC[C@H]3O)cnn12.CN(Cc1ccccc1)c1cc(Cl)nc2c(C(=O)CC3CC[C@H]3O)cnn12.

What is the InChIKey of 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]-2-[(2R)-2-hydroxycyclobutyl]ethanone;tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

The InChIKey is KLQUMEFBODKUEF-DSDMAAOMSA-N. The full InChI is InChI=1S/C20H21ClN4O2.C18H23ClN4O4/c1-24(12-13-5-3-2-4-6-13)19-10-18(21)23-20-15(11-22-25(19)20)17(27)9-14-7-8-16(14)26;1-18(2,3)27-17(26)22(4)15-8-14(19)21-16-11(9-20-23(15)16)13(25)7-10-5-6-12(10)24/h2-6,10-11,14,16,26H,7-9,12H2,1H3;8-10,12,24H,5-7H2,1-4H3/t14?,16-;10?,12-/m11/s1.

What are the key properties of 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]-2-[(2R)-2-hydroxycyclobutyl]ethanone;tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?

1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]-2-[(2R)-2-hydroxycyclobutyl]ethanone;tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 779.73 g/mol, XLogP of 6.46, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[benzyl(methyl)amino]-5-chloropyrazolo[1,5-a]pyrimidin-3-yl]-2-[(2R)-2-hydroxycyclobutyl]ethanone;tert-butyl N-[5-chloro-3-[2-[(2R)-2-hydroxycyclobutyl]acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 159170783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).