4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide

C24H26ClN7O3 — CID 71510502

IUPAC4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccnc(C(=O)NCCO)c1
InChIInChI=1S/C24H26ClN7O3/c1-12-17(25)10-16(14(3)32-23-20(13(2)31-32)22(26)29-11-30-23)21(35-4)19(12)15-5-6-27-18(9-15)24(34)28-7-8-33/h5-6,9-11,14,33H,7-8H2,1-4H3,(H,28,34)(H2,26,29,30)
InChIKeySMTNSBXQKKGWLV-UHFFFAOYSA-N
MW495.97 g/mol
LogP3.08
Rot. Bonds7

About 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide

4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide (PubChem CID 71510502) has the molecular formula C24H26ClN7O3 and a molecular weight of 495.97 g/mol. Its IUPAC name is 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
PubChem CID71510502
Molecular FormulaC24H26ClN7O3
Molecular Weight495.97 g/mol
Exact Mass495.18
IUPAC Name4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccnc(C(=O)NCCO)c1
InChIInChI=1S/C24H26ClN7O3/c1-12-17(25)10-16(14(3)32-23-20(13(2)31-32)22(26)29-11-30-23)21(35-4)19(12)15-5-6-27-18(9-15)24(34)28-7-8-33/h5-6,9-11,14,33H,7-8H2,1-4H3,(H,28,34)(H2,26,29,30)
InChIKeySMTNSBXQKKGWLV-UHFFFAOYSA-N
XLogP3.08
TPSA141.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.97
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide?
The IUPAC name of 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide (CID 71510502) is 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccnc(C(=O)NCCO)c1.
What is the InChIKey of 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide?
The InChIKey is SMTNSBXQKKGWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O3/c1-12-17(25)10-16(14(3)32-23-20(13(2)31-32)22(26)29-11-30-23)21(35-4)19(12)15-5-6-27-18(9-15)24(34)28-7-8-33/h5-6,9-11,14,33H,7-8H2,1-4H3,(H,28,34)(H2,26,29,30).
What are the key properties of 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide?
4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide has a molecular weight of 495.97 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]-N-(2-hydroxyethyl)pyridine-2-carboxamide is sourced from PubChem (CID 71510502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).