4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C22H32F2N8O2 — CID 155270049

IUPAC4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCc1nn(C2CCN(C)C2)cc1Nc1ncc(C(F)F)c(NCCCN2CCOCCC2=O)n1
InChIInChI=1S/C22H32F2N8O2/c1-15-18(14-32(29-15)16-4-8-30(2)13-16)27-22-26-12-17(20(23)24)21(28-22)25-6-3-7-31-9-11-34-10-5-19(31)33/h12,14,16,20H,3-11,13H2,1-2H3,(H2,25,26,27,28)
InChIKeyPAAKRLAJCZWHBL-UHFFFAOYSA-N
MW478.55 g/mol
LogP2.59
Rot. Bonds9

About 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155270049) has the molecular formula C22H32F2N8O2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
PubChem CID155270049
Molecular FormulaC22H32F2N8O2
Molecular Weight478.55 g/mol
Exact Mass478.26
IUPAC Name4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCc1nn(C2CCN(C)C2)cc1Nc1ncc(C(F)F)c(NCCCN2CCOCCC2=O)n1
InChIInChI=1S/C22H32F2N8O2/c1-15-18(14-32(29-15)16-4-8-30(2)13-16)27-22-26-12-17(20(23)24)21(28-22)25-6-3-7-31-9-11-34-10-5-19(31)33/h12,14,16,20H,3-11,13H2,1-2H3,(H2,25,26,27,28)
InChIKeyPAAKRLAJCZWHBL-UHFFFAOYSA-N
XLogP2.59
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one with MolForge

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Related Compounds

2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylpropanamide
CID 69081779
2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69081998
2-N-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69085771
4-N-ethyl-2-N-[1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 72191204
US9932325, Example 22
CID 132244615
US9932325, Example 25
CID 132244616
US9932325, Example 100
CID 132244660
US11214565, Example D-21
CID 135374384
US11214565, Example D-48
CID 140943409
US11214565, Example D-82
CID 140943416
1-[3-[4-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutyl]pyrrolidin-2-one
CID 140943429
US11214565, Example D-80
CID 140943472

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155270049) is 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is Cc1nn(C2CCN(C)C2)cc1Nc1ncc(C(F)F)c(NCCCN2CCOCCC2=O)n1.
What is the InChIKey of 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The InChIKey is PAAKRLAJCZWHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N8O2/c1-15-18(14-32(29-15)16-4-8-30(2)13-16)27-22-26-12-17(20(23)24)21(28-22)25-6-3-7-31-9-11-34-10-5-19(31)33/h12,14,16,20H,3-11,13H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 478.55 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155270049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).