2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide

C24H28ClFN8O — CID 44611900

IUPAC2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c(F)cc1C1CCN(CC(N)=O)CC1
InChIInChI=1S/C24H28ClFN8O/c1-13-8-20(18(26)9-16(13)14-4-6-34(7-5-14)12-21(27)35)29-24-28-11-17(25)23(31-24)30-22-10-19(32-33-22)15-2-3-15/h8-11,14-15H,2-7,12H2,1H3,(H2,27,35)(H3,28,29,30,31,32,33)
InChIKeyMLRZQVRAWADREA-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.33
Rot. Bonds8

About 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide

2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide (PubChem CID 44611900) has the molecular formula C24H28ClFN8O and a molecular weight of 498.99 g/mol. Its IUPAC name is 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide
PubChem CID44611900
Molecular FormulaC24H28ClFN8O
Molecular Weight498.99 g/mol
Exact Mass498.21
IUPAC Name2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c(F)cc1C1CCN(CC(N)=O)CC1
InChIInChI=1S/C24H28ClFN8O/c1-13-8-20(18(26)9-16(13)14-4-6-34(7-5-14)12-21(27)35)29-24-28-11-17(25)23(31-24)30-22-10-19(32-33-22)15-2-3-15/h8-11,14-15H,2-7,12H2,1H3,(H2,27,35)(H3,28,29,30,31,32,33)
InChIKeyMLRZQVRAWADREA-UHFFFAOYSA-N
XLogP4.33
TPSA124.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide (CID 44611900) is 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide is Cc1cc(Nc2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c(F)cc1C1CCN(CC(N)=O)CC1.
What is the InChIKey of 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide?
The InChIKey is MLRZQVRAWADREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN8O/c1-13-8-20(18(26)9-16(13)14-4-6-34(7-5-14)12-21(27)35)29-24-28-11-17(25)23(31-24)30-22-10-19(32-33-22)15-2-3-15/h8-11,14-15H,2-7,12H2,1H3,(H2,27,35)(H3,28,29,30,31,32,33).
What are the key properties of 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide?
2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide has a molecular weight of 498.99 g/mol, XLogP of 4.33, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 44611900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).