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

C23H31N7O5 — CID 137457817

IUPACtert-butyl N-[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCOc1ncccc1Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(C(=O)NCC(C)CO)c2n1
InChIInChI=1S/C23H31N7O5/c1-14(13-31)11-25-20(32)15-12-26-30-18(29(5)22(33)35-23(2,3)4)10-17(28-19(15)30)27-16-8-7-9-24-21(16)34-6/h7-10,12,14,31H,11,13H2,1-6H3,(H,25,32)(H,27,28)
InChIKeyZIBRHMGTIPBLSZ-UHFFFAOYSA-N
MW485.55 g/mol
LogP2.61
Rot. Bonds8

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

tert-butyl N-[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 137457817) has the molecular formula C23H31N7O5 and a molecular weight of 485.55 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID137457817
Molecular FormulaC23H31N7O5
Molecular Weight485.55 g/mol
Exact Mass485.24
IUPAC Nametert-butyl N-[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCOc1ncccc1Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(C(=O)NCC(C)CO)c2n1
InChIInChI=1S/C23H31N7O5/c1-14(13-31)11-25-20(32)15-12-26-30-18(29(5)22(33)35-23(2,3)4)10-17(28-19(15)30)27-16-8-7-9-24-21(16)34-6/h7-10,12,14,31H,11,13H2,1-6H3,(H,25,32)(H,27,28)
InChIKeyZIBRHMGTIPBLSZ-UHFFFAOYSA-N
XLogP2.61
TPSA143.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 137457817) is tert-butyl N-[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is COc1ncccc1Nc1cc(N(C)C(=O)OC(C)(C)C)n2ncc(C(=O)NCC(C)CO)c2n1.
What is the InChIKey of tert-butyl N-[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is ZIBRHMGTIPBLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O5/c1-14(13-31)11-25-20(32)15-12-26-30-18(29(5)22(33)35-23(2,3)4)10-17(28-19(15)30)27-16-8-7-9-24-21(16)34-6/h7-10,12,14,31H,11,13H2,1-6H3,(H,25,32)(H,27,28).
What are the key properties of tert-butyl N-[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 485.55 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-hydroxy-2-methylpropyl)carbamoyl]-5-[(2-methoxy-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 137457817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).