N-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

C22H26ClN5O2 — CID 11430270

IUPACN-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)NC(C)c3ccc(Cl)cc3)cnc21
InChIInChI=1S/C22H26ClN5O2/c1-3-28-21-18(13-25-28)20(27-17-8-10-30-11-9-17)19(12-24-21)22(29)26-14(2)15-4-6-16(23)7-5-15/h4-7,12-14,17H,3,8-11H2,1-2H3,(H,24,27)(H,26,29)
InChIKeyMIWHYRQXUOYTFH-UHFFFAOYSA-N
MW427.94 g/mol
LogP4.19
Rot. Bonds6

About N-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

N-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 11430270) has the molecular formula C22H26ClN5O2 and a molecular weight of 427.94 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID11430270
Molecular FormulaC22H26ClN5O2
Molecular Weight427.94 g/mol
Exact Mass427.18
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(C(=O)NC(C)c3ccc(Cl)cc3)cnc21
InChIInChI=1S/C22H26ClN5O2/c1-3-28-21-18(13-25-28)20(27-17-8-10-30-11-9-17)19(12-24-21)22(29)26-14(2)15-4-6-16(23)7-5-15/h4-7,12-14,17H,3,8-11H2,1-2H3,(H,24,27)(H,26,29)
InChIKeyMIWHYRQXUOYTFH-UHFFFAOYSA-N
XLogP4.19
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 11430270) is N-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCOCC3)c(C(=O)NC(C)c3ccc(Cl)cc3)cnc21.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is MIWHYRQXUOYTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2/c1-3-28-21-18(13-25-28)20(27-17-8-10-30-11-9-17)19(12-24-21)22(29)26-14(2)15-4-6-16(23)7-5-15/h4-7,12-14,17H,3,8-11H2,1-2H3,(H,24,27)(H,26,29).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?
N-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 427.94 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 11430270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).