propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C25H33FN6O3 — CID 58254524

IUPACpropan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ncnc(Nc3ccc(CCCN(C)C)cc3F)c2C#N)CC1
InChIInChI=1S/C25H33FN6O3/c1-17(2)34-25(33)32-12-9-19(10-13-32)35-24-20(15-27)23(28-16-29-24)30-22-8-7-18(14-21(22)26)6-5-11-31(3)4/h7-8,14,16-17,19H,5-6,9-13H2,1-4H3,(H,28,29,30)
InChIKeyDPWVLKYJUOJAHH-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.11
Rot. Bonds9

About propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 58254524) has the molecular formula C25H33FN6O3 and a molecular weight of 484.58 g/mol. Its IUPAC name is propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID58254524
Molecular FormulaC25H33FN6O3
Molecular Weight484.58 g/mol
Exact Mass484.26
IUPAC Namepropan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ncnc(Nc3ccc(CCCN(C)C)cc3F)c2C#N)CC1
InChIInChI=1S/C25H33FN6O3/c1-17(2)34-25(33)32-12-9-19(10-13-32)35-24-20(15-27)23(28-16-29-24)30-22-8-7-18(14-21(22)26)6-5-11-31(3)4/h7-8,14,16-17,19H,5-6,9-13H2,1-4H3,(H,28,29,30)
InChIKeyDPWVLKYJUOJAHH-UHFFFAOYSA-N
XLogP4.11
TPSA103.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856881
propan-2-yl 4-[6-[2-fluoro-4-(3-methylsulfonylpropyl)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58254543
[4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
CID 68533845
propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11224943
propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58671606
propan-2-yl 4-[6-[4-(dimethylamino)-2,5-difluoroanilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11351390
propan-2-yl 4-[6-(2-cyano-4-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 140516724
propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11212412
4-[4-[2-(dimethylamino)ethylsulfanyl]-2-fluoroanilino]-6-piperidin-4-yloxypyrimidine-5-carbonitrile
CID 69293515
ethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 142990097
propan-2-yl 4-[6-(2,5-difluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67540981
4-[5-cyano-6-[(6-propyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 142779468

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 58254524) is propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2ncnc(Nc3ccc(CCCN(C)C)cc3F)c2C#N)CC1.
What is the InChIKey of propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is DPWVLKYJUOJAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O3/c1-17(2)34-25(33)32-12-9-19(10-13-32)35-24-20(15-27)23(28-16-29-24)30-22-8-7-18(14-21(22)26)6-5-11-31(3)4/h7-8,14,16-17,19H,5-6,9-13H2,1-4H3,(H,28,29,30).
What are the key properties of propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 58254524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).