tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-[2-(oxolan-2-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C25H33N7O5 — CID 137450621

IUPACtert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-[2-(oxolan-2-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCOc1ncccc1Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(C(=O)NCCC3CCCO3)c2n1
InChIInChI=1S/C25H33N7O5/c1-25(2,3)37-24(34)31(4)20-14-19(29-18-9-6-11-27-23(18)35-5)30-21-17(15-28-32(20)21)22(33)26-12-10-16-8-7-13-36-16/h6,9,11,14-16H,7-8,10,12-13H2,1-5H3,(H,26,33)(H,29,30)
InChIKeyMGUUCGXWDCFJPS-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.55
Rot. Bonds8

About tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-[2-(oxolan-2-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-[2-(oxolan-2-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 137450621) has the molecular formula C25H33N7O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-[2-(oxolan-2-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-[2-(oxolan-2-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID137450621
Molecular FormulaC25H33N7O5
Molecular Weight511.58 g/mol
Exact Mass511.25
IUPAC Nametert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-[2-(oxolan-2-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCOc1ncccc1Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(C(=O)NCCC3CCCO3)c2n1
InChIInChI=1S/C25H33N7O5/c1-25(2,3)37-24(34)31(4)20-14-19(29-18-9-6-11-27-23(18)35-5)30-21-17(15-28-32(20)21)22(33)26-12-10-16-8-7-13-36-16/h6,9,11,14-16H,7-8,10,12-13H2,1-5H3,(H,26,33)(H,29,30)
InChIKeyMGUUCGXWDCFJPS-UHFFFAOYSA-N
XLogP3.55
TPSA132.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-[2-(oxolan-2-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-[2-(oxolan-2-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 137450621) is tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-[2-(oxolan-2-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-[2-(oxolan-2-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-[2-(oxolan-2-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is COc1ncccc1Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(C(=O)NCCC3CCCO3)c2n1.
What is the InChIKey of tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-[2-(oxolan-2-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is MGUUCGXWDCFJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O5/c1-25(2,3)37-24(34)31(4)20-14-19(29-18-9-6-11-27-23(18)35-5)30-21-17(15-28-32(20)21)22(33)26-12-10-16-8-7-13-36-16/h6,9,11,14-16H,7-8,10,12-13H2,1-5H3,(H,26,33)(H,29,30).
What are the key properties of tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-[2-(oxolan-2-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-[2-(oxolan-2-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 511.58 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-methoxy-3-pyridinyl)amino]-3-[2-(oxolan-2-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 137450621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).