1-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]ethanone;phenylmethanamine

C25H30N6O3 — CID 161002702

IUPAC1-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]ethanone;phenylmethanamine
SMILESCCn1ncc2c(NC3CCOCC3)c(-c3nc(C(C)=O)co3)cnc21.NCc1ccccc1
InChIInChI=1S/C18H21N5O3.C7H9N/c1-3-23-17-13(9-20-23)16(21-12-4-6-25-7-5-12)14(8-19-17)18-22-15(10-26-18)11(2)24;8-6-7-4-2-1-3-5-7/h8-10,12H,3-7H2,1-2H3,(H,19,21);1-5H,6,8H2
InChIKeyTWCABAZJROBIOM-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.05
Rot. Bonds6

About 1-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]ethanone;phenylmethanamine

1-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]ethanone;phenylmethanamine (PubChem CID 161002702) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]ethanone;phenylmethanamine.

Molecular Properties

Compound Name1-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]ethanone;phenylmethanamine
PubChem CID161002702
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name1-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]ethanone;phenylmethanamine
SMILESCCn1ncc2c(NC3CCOCC3)c(-c3nc(C(C)=O)co3)cnc21.NCc1ccccc1
InChIInChI=1S/C18H21N5O3.C7H9N/c1-3-23-17-13(9-20-23)16(21-12-4-6-25-7-5-12)14(8-19-17)18-22-15(10-26-18)11(2)24;8-6-7-4-2-1-3-5-7/h8-10,12H,3-7H2,1-2H3,(H,19,21);1-5H,6,8H2
InChIKeyTWCABAZJROBIOM-UHFFFAOYSA-N
XLogP4.05
TPSA121.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(4-carbamoylphenyl)methyl]-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide
CID 10028491
N-[[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide
CID 10028249
N-benzyl-1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 11682922
1-ethyl-N-(oxan-4-yl)-5-[5-(oxan-4-yl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine
CID 10386157
N-(1,2-diphenylethyl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 11488222
1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007530
2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-piperidin-1-ylethanone
CID 10048838
N-[4-(2-amino-2-oxoethyl)phenyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69009912
7-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-5-oxa-6-azaspiro[3.4]oct-6-ene-2-carboxylic acid
CID 66733084
N-(2-amino-2-oxoethyl)-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007590
1-ethyl-5-[5-(3-methyloxetan-3-yl)-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 10091416
5-(chloromethyl)-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methanol
CID 67031384

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]ethanone;phenylmethanamine?
The IUPAC name of 1-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]ethanone;phenylmethanamine (CID 161002702) is 1-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]ethanone;phenylmethanamine.
What is the SMILES notation for 1-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]ethanone;phenylmethanamine?
The canonical SMILES for 1-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]ethanone;phenylmethanamine is CCn1ncc2c(NC3CCOCC3)c(-c3nc(C(C)=O)co3)cnc21.NCc1ccccc1.
What is the InChIKey of 1-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]ethanone;phenylmethanamine?
The InChIKey is TWCABAZJROBIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3.C7H9N/c1-3-23-17-13(9-20-23)16(21-12-4-6-25-7-5-12)14(8-19-17)18-22-15(10-26-18)11(2)24;8-6-7-4-2-1-3-5-7/h8-10,12H,3-7H2,1-2H3,(H,19,21);1-5H,6,8H2.
What are the key properties of 1-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]ethanone;phenylmethanamine?
1-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]ethanone;phenylmethanamine has a molecular weight of 462.55 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]ethanone;phenylmethanamine is sourced from PubChem (CID 161002702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).