bis(2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide);5-[4-[1-cyclopropyl-1-[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[1-cyclopropyl-1-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine — IUPAC name, SMILES, InChIKey & properties

Name: bis(2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide);5-[4-[1-cyclopropyl-1-[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[1-cyclopropyl-1-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About bis(2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide);5-[4-[1-cyclopropyl-1-[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[1-cyclopropyl-1-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine

bis(2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide);5-[4-[1-cyclopropyl-1-[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[1-cyclopropyl-1-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine (PubChem CID 157313971) has the molecular formula C90H94N30O6 and a molecular weight of 1691.95 g/mol. Its IUPAC name is bis(2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide);5-[4-[1-cyclopropyl-1-[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[1-cyclopropyl-1-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name	bis(2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide);5-[4-[1-cyclopropyl-1-[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[1-cyclopropyl-1-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine
PubChem CID	157313971
Molecular Formula	C90H94N30O6
Molecular Weight	1691.95 g/mol
Exact Mass	1690.80
IUPAC Name	bis(2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide);5-[4-[1-cyclopropyl-1-[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[1-cyclopropyl-1-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine
SMILES	CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1.CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1.Cn1cnc(-c2nc(C(C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)c1.Cn1nccc1-c1nc(C(C)(c2ccc(-c3cnc(N)nc3)cc2)C2CC2)no1
InChI	InChI=1S/2C24H26N8O2.2C21H21N7O/c21-24(19-8-9-19,18-6-4-15(5-7-18)16-10-26-23(25)27-11-16)22-29-21(34-30-22)17-12-28-32(13-17)14-20(33)31(2)3;1-21(16-7-8-16,19-26-18(29-27-19)17-11-28(2)12-25-17)15-5-3-13(4-6-15)14-9-23-20(22)24-10-14;1-21(16-7-8-16,19-26-18(29-27-19)17-9-10-25-28(17)2)15-5-3-13(4-6-15)14-11-23-20(22)24-12-14/h24-7,10-13,19H,8-9,14H2,1-3H3,(H2,25,26,27);23-6,9-12,16H,7-8H2,1-2H3,(H2,22,23,24)/t224-;;/m00../s1
InChIKey	BDJGNAGRIAWTBU-DIYDTZFBSA-N
XLogP	12.00
TPSA	474.78 Å²
H-Bond Donors	4
H-Bond Acceptors	34
Rotatable Bonds	24
Heavy Atoms	126
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.95
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Analyze bis(2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide);5-[4-[1-cyclopropyl-1-[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[1-cyclopropyl-1-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide);5-[4-[1-cyclopropyl-1-[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[1-cyclopropyl-1-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine?

The IUPAC name of bis(2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide);5-[4-[1-cyclopropyl-1-[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[1-cyclopropyl-1-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine (CID 157313971) is bis(2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide);5-[4-[1-cyclopropyl-1-[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[1-cyclopropyl-1-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for bis(2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide);5-[4-[1-cyclopropyl-1-[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[1-cyclopropyl-1-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine?

The canonical SMILES for bis(2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide);5-[4-[1-cyclopropyl-1-[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[1-cyclopropyl-1-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine is CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1.CN(C)C(=O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1.Cn1cnc(-c2nc(C(C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)c1.Cn1nccc1-c1nc(C(C)(c2ccc(-c3cnc(N)nc3)cc2)C2CC2)no1.

What is the InChIKey of bis(2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide);5-[4-[1-cyclopropyl-1-[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[1-cyclopropyl-1-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine?

The InChIKey is BDJGNAGRIAWTBU-DIYDTZFBSA-N. The full InChI is InChI=1S/2C24H26N8O2.2C21H21N7O/c2*1-24(19-8-9-19,18-6-4-15(5-7-18)16-10-26-23(25)27-11-16)22-29-21(34-30-22)17-12-28-32(13-17)14-20(33)31(2)3;1-21(16-7-8-16,19-26-18(29-27-19)17-11-28(2)12-25-17)15-5-3-13(4-6-15)14-9-23-20(22)24-10-14;1-21(16-7-8-16,19-26-18(29-27-19)17-9-10-25-28(17)2)15-5-3-13(4-6-15)14-11-23-20(22)24-12-14/h2*4-7,10-13,19H,8-9,14H2,1-3H3,(H2,25,26,27);2*3-6,9-12,16H,7-8H2,1-2H3,(H2,22,23,24)/t2*24-;;/m00../s1.

What are the key properties of bis(2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide);5-[4-[1-cyclopropyl-1-[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[1-cyclopropyl-1-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine?

Where does this data come from?

All data for bis(2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N,N-dimethylacetamide);5-[4-[1-cyclopropyl-1-[5-(1-methylimidazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;5-[4-[1-cyclopropyl-1-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 157313971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).