tert-butyl N-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-5-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(oxan-4-ylmethyl)carbamate

C34H39N5O4S — CID 137395794

IUPACtert-butyl N-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-5-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(oxan-4-ylmethyl)carbamate
SMILESCc1cc(-c2cnn3c(N(CC4CCOCC4)C(=O)OC(C)(C)C)cc(Sc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C34H39N5O4S/c1-22-18-24(10-13-27(22)32(40)36-25-11-12-25)28-20-35-39-30(19-29(37-31(28)39)44-26-8-6-5-7-9-26)38(33(41)43-34(2,3)4)21-23-14-16-42-17-15-23/h5-10,13,18-20,23,25H,11-12,14-17,21H2,1-4H3,(H,36,40)
InChIKeyPQIRUHPYMLSARA-UHFFFAOYSA-N
MW613.78 g/mol
LogP6.92
Rot. Bonds8

About tert-butyl N-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-5-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(oxan-4-ylmethyl)carbamate

tert-butyl N-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-5-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(oxan-4-ylmethyl)carbamate (PubChem CID 137395794) has the molecular formula C34H39N5O4S and a molecular weight of 613.78 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-5-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(oxan-4-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-5-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(oxan-4-ylmethyl)carbamate
PubChem CID137395794
Molecular FormulaC34H39N5O4S
Molecular Weight613.78 g/mol
Exact Mass613.27
IUPAC Nametert-butyl N-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-5-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(oxan-4-ylmethyl)carbamate
SMILESCc1cc(-c2cnn3c(N(CC4CCOCC4)C(=O)OC(C)(C)C)cc(Sc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIInChI=1S/C34H39N5O4S/c1-22-18-24(10-13-27(22)32(40)36-25-11-12-25)28-20-35-39-30(19-29(37-31(28)39)44-26-8-6-5-7-9-26)38(33(41)43-34(2,3)4)21-23-14-16-42-17-15-23/h5-10,13,18-20,23,25H,11-12,14-17,21H2,1-4H3,(H,36,40)
InChIKeyPQIRUHPYMLSARA-UHFFFAOYSA-N
XLogP6.92
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-5-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(oxan-4-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-5-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(oxan-4-ylmethyl)carbamate (CID 137395794) is tert-butyl N-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-5-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(oxan-4-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-5-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(oxan-4-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-5-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(oxan-4-ylmethyl)carbamate is Cc1cc(-c2cnn3c(N(CC4CCOCC4)C(=O)OC(C)(C)C)cc(Sc4ccccc4)nc23)ccc1C(=O)NC1CC1.
What is the InChIKey of tert-butyl N-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-5-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(oxan-4-ylmethyl)carbamate?
The InChIKey is PQIRUHPYMLSARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O4S/c1-22-18-24(10-13-27(22)32(40)36-25-11-12-25)28-20-35-39-30(19-29(37-31(28)39)44-26-8-6-5-7-9-26)38(33(41)43-34(2,3)4)21-23-14-16-42-17-15-23/h5-10,13,18-20,23,25H,11-12,14-17,21H2,1-4H3,(H,36,40).
What are the key properties of tert-butyl N-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-5-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(oxan-4-ylmethyl)carbamate?
tert-butyl N-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-5-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(oxan-4-ylmethyl)carbamate has a molecular weight of 613.78 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(cyclopropylcarbamoyl)-3-methylphenyl]-5-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(oxan-4-ylmethyl)carbamate is sourced from PubChem (CID 137395794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).