2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-chloro-2-methoxyphenyl)acetamide

C18H20ClN5O3 — CID 7118717

IUPAC2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)Cn1cnc2c(cnn2C(C)(C)C)c1=O
InChIInChI=1S/C18H20ClN5O3/c1-18(2,3)24-16-12(8-21-24)17(26)23(10-20-16)9-15(25)22-13-7-11(19)5-6-14(13)27-4/h5-8,10H,9H2,1-4H3,(H,22,25)
InChIKeyXGENITLKNVZVGN-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.65
Rot. Bonds4

About 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-chloro-2-methoxyphenyl)acetamide

2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-chloro-2-methoxyphenyl)acetamide (PubChem CID 7118717) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-chloro-2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
PubChem CID7118717
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Name2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)Cn1cnc2c(cnn2C(C)(C)C)c1=O
InChIInChI=1S/C18H20ClN5O3/c1-18(2,3)24-16-12(8-21-24)17(26)23(10-20-16)9-15(25)22-13-7-11(19)5-6-14(13)27-4/h5-8,10H,9H2,1-4H3,(H,22,25)
InChIKeyXGENITLKNVZVGN-UHFFFAOYSA-N
XLogP2.65
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-chloro-2-methoxyphenyl)acetamide?
The IUPAC name of 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-chloro-2-methoxyphenyl)acetamide (CID 7118717) is 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-chloro-2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-chloro-2-methoxyphenyl)acetamide?
The canonical SMILES for 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-chloro-2-methoxyphenyl)acetamide is COc1ccc(Cl)cc1NC(=O)Cn1cnc2c(cnn2C(C)(C)C)c1=O.
What is the InChIKey of 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-chloro-2-methoxyphenyl)acetamide?
The InChIKey is XGENITLKNVZVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-18(2,3)24-16-12(8-21-24)17(26)23(10-20-16)9-15(25)22-13-7-11(19)5-6-14(13)27-4/h5-8,10H,9H2,1-4H3,(H,22,25).
What are the key properties of 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-chloro-2-methoxyphenyl)acetamide?
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-chloro-2-methoxyphenyl)acetamide has a molecular weight of 389.84 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(5-chloro-2-methoxyphenyl)acetamide is sourced from PubChem (CID 7118717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).