5-[4-[1-[5-[1-[2-[4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methyl-4-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-1-cyclopropylethyl]phenyl]pyrimidin-2-amine

C44H46N14O3 — CID 123917999

IUPAC5-[4-[1-[5-[1-[2-[4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methyl-4-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-1-cyclopropylethyl]phenyl]pyrimidin-2-amine
SMILESCC(CCOCCn1cc(-c2nc(C(C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(-c2ccnn2C)n1
InChIInChI=1S/C44H46N14O3/c1-27(43(2,39-54-38(61-55-39)36-15-17-51-57(36)4)33-9-5-28(6-10-33)30-21-47-41(45)48-22-30)16-19-59-20-18-58-26-32(25-52-58)37-53-40(56-60-37)44(3,35-13-14-35)34-11-7-29(8-12-34)31-23-49-42(46)50-24-31/h5-12,15,17,21-27,35H,13-14,16,18-20H2,1-4H3,(H2,45,47,48)(H2,46,49,50)
InChIKeyXSEVPHSKKYCTPN-UHFFFAOYSA-N
MW818.95 g/mol
LogP6.56
Rot. Bonds16

About 5-[4-[1-[5-[1-[2-[4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methyl-4-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-1-cyclopropylethyl]phenyl]pyrimidin-2-amine

5-[4-[1-[5-[1-[2-[4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methyl-4-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-1-cyclopropylethyl]phenyl]pyrimidin-2-amine (PubChem CID 123917999) has the molecular formula C44H46N14O3 and a molecular weight of 818.95 g/mol. Its IUPAC name is 5-[4-[1-[5-[1-[2-[4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methyl-4-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-1-cyclopropylethyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[1-[5-[1-[2-[4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methyl-4-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-1-cyclopropylethyl]phenyl]pyrimidin-2-amine
PubChem CID123917999
Molecular FormulaC44H46N14O3
Molecular Weight818.95 g/mol
Exact Mass818.39
IUPAC Name5-[4-[1-[5-[1-[2-[4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methyl-4-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-1-cyclopropylethyl]phenyl]pyrimidin-2-amine
SMILESCC(CCOCCn1cc(-c2nc(C(C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(-c2ccnn2C)n1
InChIInChI=1S/C44H46N14O3/c1-27(43(2,39-54-38(61-55-39)36-15-17-51-57(36)4)33-9-5-28(6-10-33)30-21-47-41(45)48-22-30)16-19-59-20-18-58-26-32(25-52-58)37-53-40(56-60-37)44(3,35-13-14-35)34-11-7-29(8-12-34)31-23-49-42(46)50-24-31/h5-12,15,17,21-27,35H,13-14,16,18-20H2,1-4H3,(H2,45,47,48)(H2,46,49,50)
InChIKeyXSEVPHSKKYCTPN-UHFFFAOYSA-N
XLogP6.56
TPSA226.31 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.95
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-[1-[5-[1-[2-[4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methyl-4-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-1-cyclopropylethyl]phenyl]pyrimidin-2-amine with MolForge

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Related Compounds

5-[6-[4-[5-(2,5-Dimethylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]oxan-4-yl]-3-pyridinyl]pyrimidin-2-amine
CID 56943734
2-[5-methyl-4-[2-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)-6-azaspiro[2.5]octane-6-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049540
5-[[3-[3-[4-(4-fluorooxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
CID 58561606
[5-[5-[1-[3-(2-Oxabicyclo[2.2.2]octan-4-yl)pyrazol-1-yl]ethyl]-1,2,4-oxadiazol-3-yl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanone
CID 170756159
5-[[3-[3-[4-(4-methoxyoxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-5-methylpyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
CID 46203400
1-Cyclopropyl-4-{4-[(5-methyl-3-{3-[4-(tetrahydro-2H-pyran-4-yl)phenyl]-1,2,4-oxadiazol-5-yl}-1H-pyrazol-1-yl)methyl]pyridin-2-yl}piperazine
CID 46216409
5-[4-[(2R)-3-methyl-2-[5-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]butan-2-yl]phenyl]pyrimidin-2-amine
CID 56838668
N-methyl-4-[4-[5-[5-methyl-1-[[6-(methylamino)-3-pyridinyl]methyl]pyrazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]oxane-4-carboxamide
CID 58538517
N-Methyl-5-[(5-methyl-3-{3-[4-(tetrahydro-2H-pyran-4-yl)phenyl]-1,2,4-oxadiazol-5-yl}-1H-pyrazol-1-yl)methyl]pyridin-2-amine
CID 58538617
5-[[5-methyl-3-[3-[4-(3-methyloxetan-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
CID 58561636
3-[3-Methyl-4-(oxan-4-yl)phenyl]-5-[5-methyl-1-[(2-piperazin-1-yl-4-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
CID 67377485
5-[1-[[2-(4-Cyclopropylpiperazin-1-yl)-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[3-methyl-4-(oxan-4-yl)phenyl]-1,2,4-oxadiazole
CID 67377850

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[5-[1-[2-[4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methyl-4-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-1-cyclopropylethyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[1-[5-[1-[2-[4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methyl-4-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-1-cyclopropylethyl]phenyl]pyrimidin-2-amine (CID 123917999) is 5-[4-[1-[5-[1-[2-[4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methyl-4-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-1-cyclopropylethyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[1-[5-[1-[2-[4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methyl-4-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-1-cyclopropylethyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[1-[5-[1-[2-[4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methyl-4-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-1-cyclopropylethyl]phenyl]pyrimidin-2-amine is CC(CCOCCn1cc(-c2nc(C(C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1)C(C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(-c2ccnn2C)n1.
What is the InChIKey of 5-[4-[1-[5-[1-[2-[4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methyl-4-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-1-cyclopropylethyl]phenyl]pyrimidin-2-amine?
The InChIKey is XSEVPHSKKYCTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N14O3/c1-27(43(2,39-54-38(61-55-39)36-15-17-51-57(36)4)33-9-5-28(6-10-33)30-21-47-41(45)48-22-30)16-19-59-20-18-58-26-32(25-52-58)37-53-40(56-60-37)44(3,35-13-14-35)34-11-7-29(8-12-34)31-23-49-42(46)50-24-31/h5-12,15,17,21-27,35H,13-14,16,18-20H2,1-4H3,(H2,45,47,48)(H2,46,49,50).
What are the key properties of 5-[4-[1-[5-[1-[2-[4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methyl-4-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-1-cyclopropylethyl]phenyl]pyrimidin-2-amine?
5-[4-[1-[5-[1-[2-[4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methyl-4-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-1-cyclopropylethyl]phenyl]pyrimidin-2-amine has a molecular weight of 818.95 g/mol, XLogP of 6.56, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[5-[1-[2-[4-[4-(2-aminopyrimidin-5-yl)phenyl]-3-methyl-4-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]pentoxy]ethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-1-cyclopropylethyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 123917999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).