5-[5-chloro-2-methoxy-6-methyl-3-[1-(2,3,4-trimethyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]phenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide

C26H31ClN6O3 — CID 144548008

IUPAC5-[5-chloro-2-methoxy-6-methyl-3-[1-(2,3,4-trimethyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]phenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
SMILESCOc1c(C(C)N2c3ncnc(C)c3C(C)N2C)cc(Cl)c(C)c1-c1ccc(C(=O)NCCO)nc1
InChIInChI=1S/C26H31ClN6O3/c1-14-20(27)11-19(16(3)33-25-23(17(4)32(33)5)15(2)30-13-31-25)24(36-6)22(14)18-7-8-21(29-12-18)26(35)28-9-10-34/h7-8,11-13,16-17,34H,9-10H2,1-6H3,(H,28,35)
InChIKeyOIBAEYWELCBIME-UHFFFAOYSA-N
MW511.03 g/mol
LogP4.03
Rot. Bonds7

About 5-[5-chloro-2-methoxy-6-methyl-3-[1-(2,3,4-trimethyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]phenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide

5-[5-chloro-2-methoxy-6-methyl-3-[1-(2,3,4-trimethyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]phenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide (PubChem CID 144548008) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is 5-[5-chloro-2-methoxy-6-methyl-3-[1-(2,3,4-trimethyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]phenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[5-chloro-2-methoxy-6-methyl-3-[1-(2,3,4-trimethyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]phenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
PubChem CID144548008
Molecular FormulaC26H31ClN6O3
Molecular Weight511.03 g/mol
Exact Mass510.21
IUPAC Name5-[5-chloro-2-methoxy-6-methyl-3-[1-(2,3,4-trimethyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]phenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
SMILESCOc1c(C(C)N2c3ncnc(C)c3C(C)N2C)cc(Cl)c(C)c1-c1ccc(C(=O)NCCO)nc1
InChIInChI=1S/C26H31ClN6O3/c1-14-20(27)11-19(16(3)33-25-23(17(4)32(33)5)15(2)30-13-31-25)24(36-6)22(14)18-7-8-21(29-12-18)26(35)28-9-10-34/h7-8,11-13,16-17,34H,9-10H2,1-6H3,(H,28,35)
InChIKeyOIBAEYWELCBIME-UHFFFAOYSA-N
XLogP4.03
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.03
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-methoxy-6-methyl-3-[1-(2,3,4-trimethyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]phenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide?
The IUPAC name of 5-[5-chloro-2-methoxy-6-methyl-3-[1-(2,3,4-trimethyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]phenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide (CID 144548008) is 5-[5-chloro-2-methoxy-6-methyl-3-[1-(2,3,4-trimethyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]phenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[5-chloro-2-methoxy-6-methyl-3-[1-(2,3,4-trimethyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]phenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[5-chloro-2-methoxy-6-methyl-3-[1-(2,3,4-trimethyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]phenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide is COc1c(C(C)N2c3ncnc(C)c3C(C)N2C)cc(Cl)c(C)c1-c1ccc(C(=O)NCCO)nc1.
What is the InChIKey of 5-[5-chloro-2-methoxy-6-methyl-3-[1-(2,3,4-trimethyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]phenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide?
The InChIKey is OIBAEYWELCBIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O3/c1-14-20(27)11-19(16(3)33-25-23(17(4)32(33)5)15(2)30-13-31-25)24(36-6)22(14)18-7-8-21(29-12-18)26(35)28-9-10-34/h7-8,11-13,16-17,34H,9-10H2,1-6H3,(H,28,35).
What are the key properties of 5-[5-chloro-2-methoxy-6-methyl-3-[1-(2,3,4-trimethyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]phenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide?
5-[5-chloro-2-methoxy-6-methyl-3-[1-(2,3,4-trimethyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]phenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide has a molecular weight of 511.03 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-methoxy-6-methyl-3-[1-(2,3,4-trimethyl-3H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl]phenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide is sourced from PubChem (CID 144548008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).