N-[(4-carbamoylphenyl)methyl]-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide

C25H27N7O4 — CID 10028491

IUPACN-[(4-carbamoylphenyl)methyl]-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(-c3nc(C(=O)NCc4ccc(C(N)=O)cc4)co3)cnc21
InChIInChI=1S/C25H27N7O4/c1-2-32-23-18(13-29-32)21(30-17-7-9-35-10-8-17)19(12-27-23)25-31-20(14-36-25)24(34)28-11-15-3-5-16(6-4-15)22(26)33/h3-6,12-14,17H,2,7-11H2,1H3,(H2,26,33)(H,27,30)(H,28,34)
InChIKeyRBTTVRRQQXDYID-UHFFFAOYSA-N
MW489.54 g/mol
LogP2.73
Rot. Bonds8

About N-[(4-carbamoylphenyl)methyl]-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide

N-[(4-carbamoylphenyl)methyl]-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 10028491) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[(4-carbamoylphenyl)methyl]-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamoylphenyl)methyl]-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide
PubChem CID10028491
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC NameN-[(4-carbamoylphenyl)methyl]-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCCn1ncc2c(NC3CCOCC3)c(-c3nc(C(=O)NCc4ccc(C(N)=O)cc4)co3)cnc21
InChIInChI=1S/C25H27N7O4/c1-2-32-23-18(13-29-32)21(30-17-7-9-35-10-8-17)19(12-27-23)25-31-20(14-36-25)24(34)28-11-15-3-5-16(6-4-15)22(26)33/h3-6,12-14,17H,2,7-11H2,1H3,(H2,26,33)(H,27,30)(H,28,34)
InChIKeyRBTTVRRQQXDYID-UHFFFAOYSA-N
XLogP2.73
TPSA150.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazol-4-yl]ethanone;phenylmethanamine
CID 161002702
N-[(4-cyanophenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007349
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-[4-(2-amino-2-oxoethyl)phenyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69009912
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
N-benzyl-1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 11682922
1-ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
CID 10477562
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
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
6-cyclopropyl-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 140522524
1-ethyl-N-(oxan-4-yl)-5-[5-(tetrazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[3,4-b]pyridin-4-amine
CID 10046271

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamoylphenyl)methyl]-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 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) is N-[(4-carbamoylphenyl)methyl]-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(4-carbamoylphenyl)methyl]-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(4-carbamoylphenyl)methyl]-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide is CCn1ncc2c(NC3CCOCC3)c(-c3nc(C(=O)NCc4ccc(C(N)=O)cc4)co3)cnc21.
What is the InChIKey of N-[(4-carbamoylphenyl)methyl]-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is RBTTVRRQQXDYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-2-32-23-18(13-29-32)21(30-17-7-9-35-10-8-17)19(12-27-23)25-31-20(14-36-25)24(34)28-11-15-3-5-16(6-4-15)22(26)33/h3-6,12-14,17H,2,7-11H2,1H3,(H2,26,33)(H,27,30)(H,28,34).
What are the key properties of N-[(4-carbamoylphenyl)methyl]-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide?
N-[(4-carbamoylphenyl)methyl]-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 489.54 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamoylphenyl)methyl]-2-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 10028491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).