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

C25H32ClFN8O2 — CID 58255054

IUPAC2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)OCCN(C)C)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C25H32ClFN8O2/c1-15-11-21(29-24-28-14-19(26)23(31-24)30-22-12-16(2)32-33-22)20(27)13-18(15)17-5-7-35(8-6-17)25(36)37-10-9-34(3)4/h11-14,17H,5-10H2,1-4H3,(H3,28,29,30,31,32,33)
InChIKeyGVPZZXOMLHHEMS-UHFFFAOYSA-N
MW531.04 g/mol
LogP4.97
Rot. Bonds8

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

2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate (PubChem CID 58255054) has the molecular formula C25H32ClFN8O2 and a molecular weight of 531.04 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate
PubChem CID58255054
Molecular FormulaC25H32ClFN8O2
Molecular Weight531.04 g/mol
Exact Mass530.23
IUPAC Name2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)OCCN(C)C)CC4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C25H32ClFN8O2/c1-15-11-21(29-24-28-14-19(26)23(31-24)30-22-12-16(2)32-33-22)20(27)13-18(15)17-5-7-35(8-6-17)25(36)37-10-9-34(3)4/h11-14,17H,5-10H2,1-4H3,(H3,28,29,30,31,32,33)
InChIKeyGVPZZXOMLHHEMS-UHFFFAOYSA-N
XLogP4.97
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.04
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate (CID 58255054) is 2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C(=O)OCCN(C)C)CC4)cc3F)ncc2Cl)n[nH]1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate?
The InChIKey is GVPZZXOMLHHEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFN8O2/c1-15-11-21(29-24-28-14-19(26)23(31-24)30-22-12-16(2)32-33-22)20(27)13-18(15)17-5-7-35(8-6-17)25(36)37-10-9-34(3)4/h11-14,17H,5-10H2,1-4H3,(H3,28,29,30,31,32,33).
What are the key properties of 2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate?
2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate has a molecular weight of 531.04 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58255054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).