[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone

C26H29ClFN9O2 — CID 58255002

IUPAC[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)c5nc(C(C)C)no5)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C26H29ClFN9O2/c1-13(2)22-32-24(39-36-22)25(38)37-7-5-16(6-8-37)17-11-19(28)20(9-14(17)3)30-26-29-12-18(27)23(33-26)31-21-10-15(4)34-35-21/h9-13,16H,5-8H2,1-4H3,(H3,29,30,31,33,34,35)
InChIKeyJOBXCQPEKZDQEZ-UHFFFAOYSA-N
MW554.03 g/mol
LogP5.62
Rot. Bonds7

About [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone

[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone (PubChem CID 58255002) has the molecular formula C26H29ClFN9O2 and a molecular weight of 554.03 g/mol. Its IUPAC name is [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone
PubChem CID58255002
Molecular FormulaC26H29ClFN9O2
Molecular Weight554.03 g/mol
Exact Mass553.21
IUPAC Name[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)c5nc(C(C)C)no5)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C26H29ClFN9O2/c1-13(2)22-32-24(39-36-22)25(38)37-7-5-16(6-8-37)17-11-19(28)20(9-14(17)3)30-26-29-12-18(27)23(33-26)31-21-10-15(4)34-35-21/h9-13,16H,5-8H2,1-4H3,(H3,29,30,31,33,34,35)
InChIKeyJOBXCQPEKZDQEZ-UHFFFAOYSA-N
XLogP5.62
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.03
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone?
The IUPAC name of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone (CID 58255002) is [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone.
What is the SMILES notation for [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone?
The canonical SMILES for [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)c5nc(C(C)C)no5)CC4)cc3F)ncc2Cl)n[nH]1.
What is the InChIKey of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone?
The InChIKey is JOBXCQPEKZDQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN9O2/c1-13(2)22-32-24(39-36-22)25(38)37-7-5-16(6-8-37)17-11-19(28)20(9-14(17)3)30-26-29-12-18(27)23(33-26)31-21-10-15(4)34-35-21/h9-13,16H,5-8H2,1-4H3,(H3,29,30,31,33,34,35).
What are the key properties of [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone?
[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone has a molecular weight of 554.03 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanone is sourced from PubChem (CID 58255002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).