2-[3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(hydroxymethyl)phenyl]phenyl]acetamide

C26H27N5O3 — CID 134335084

IUPAC2-[3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(hydroxymethyl)phenyl]phenyl]acetamide
SMILESCc1[nH]nc2c1C(c1cc(CO)cc(-c3cccc(CC(N)=O)c3)c1)(C(C)C)C(C#N)=C(N)O2
InChIInChI=1S/C26H27N5O3/c1-14(2)26(21(12-27)24(29)34-25-23(26)15(3)30-31-25)20-9-17(13-32)8-19(11-20)18-6-4-5-16(7-18)10-22(28)33/h4-9,11,14,32H,10,13,29H2,1-3H3,(H2,28,33)(H,30,31)
InChIKeyGMSUWQXMBWFYRQ-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.93
Rot. Bonds6

About 2-[3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(hydroxymethyl)phenyl]phenyl]acetamide

2-[3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(hydroxymethyl)phenyl]phenyl]acetamide (PubChem CID 134335084) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(hydroxymethyl)phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(hydroxymethyl)phenyl]phenyl]acetamide
PubChem CID134335084
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name2-[3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(hydroxymethyl)phenyl]phenyl]acetamide
SMILESCc1[nH]nc2c1C(c1cc(CO)cc(-c3cccc(CC(N)=O)c3)c1)(C(C)C)C(C#N)=C(N)O2
InChIInChI=1S/C26H27N5O3/c1-14(2)26(21(12-27)24(29)34-25-23(26)15(3)30-31-25)20-9-17(13-32)8-19(11-20)18-6-4-5-16(7-18)10-22(28)33/h4-9,11,14,32H,10,13,29H2,1-3H3,(H2,28,33)(H,30,31)
InChIKeyGMSUWQXMBWFYRQ-UHFFFAOYSA-N
XLogP2.93
TPSA151.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(hydroxymethyl)phenyl]phenyl]acetamide?
The IUPAC name of 2-[3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(hydroxymethyl)phenyl]phenyl]acetamide (CID 134335084) is 2-[3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(hydroxymethyl)phenyl]phenyl]acetamide.
What is the SMILES notation for 2-[3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(hydroxymethyl)phenyl]phenyl]acetamide?
The canonical SMILES for 2-[3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(hydroxymethyl)phenyl]phenyl]acetamide is Cc1[nH]nc2c1C(c1cc(CO)cc(-c3cccc(CC(N)=O)c3)c1)(C(C)C)C(C#N)=C(N)O2.
What is the InChIKey of 2-[3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(hydroxymethyl)phenyl]phenyl]acetamide?
The InChIKey is GMSUWQXMBWFYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-14(2)26(21(12-27)24(29)34-25-23(26)15(3)30-31-25)20-9-17(13-32)8-19(11-20)18-6-4-5-16(7-18)10-22(28)33/h4-9,11,14,32H,10,13,29H2,1-3H3,(H2,28,33)(H,30,31).
What are the key properties of 2-[3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(hydroxymethyl)phenyl]phenyl]acetamide?
2-[3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(hydroxymethyl)phenyl]phenyl]acetamide has a molecular weight of 457.53 g/mol, XLogP of 2.93, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(6-amino-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl)-5-(hydroxymethyl)phenyl]phenyl]acetamide is sourced from PubChem (CID 134335084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).