ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate

C24H30ClN7O2 — CID 44612615

IUPACethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1
InChIInChI=1S/C24H30ClN7O2/c1-5-34-24(33)32-8-6-17(7-9-32)18-10-15(3)20(11-14(18)2)27-23-26-13-19(25)22(29-23)28-21-12-16(4)30-31-21/h10-13,17H,5-9H2,1-4H3,(H3,26,27,28,29,30,31)
InChIKeyIAPNOHXFNGIKHS-UHFFFAOYSA-N
MW484.00 g/mol
LogP5.60
Rot. Bonds6

About ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate

ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate (PubChem CID 44612615) has the molecular formula C24H30ClN7O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate
PubChem CID44612615
Molecular FormulaC24H30ClN7O2
Molecular Weight484.00 g/mol
Exact Mass483.21
IUPAC Nameethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1
InChIInChI=1S/C24H30ClN7O2/c1-5-34-24(33)32-8-6-17(7-9-32)18-10-15(3)20(11-14(18)2)27-23-26-13-19(25)22(29-23)28-21-12-16(4)30-31-21/h10-13,17H,5-9H2,1-4H3,(H3,26,27,28,29,30,31)
InChIKeyIAPNOHXFNGIKHS-UHFFFAOYSA-N
XLogP5.60
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate (CID 44612615) is ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2cc(C)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.
What is the InChIKey of ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate?
The InChIKey is IAPNOHXFNGIKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O2/c1-5-34-24(33)32-8-6-17(7-9-32)18-10-15(3)20(11-14(18)2)27-23-26-13-19(25)22(29-23)28-21-12-16(4)30-31-21/h10-13,17H,5-9H2,1-4H3,(H3,26,27,28,29,30,31).
What are the key properties of ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate?
ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate has a molecular weight of 484.00 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 44612615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).