4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one

C30H43F2N7O2 — CID 155269658

IUPAC4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one
SMILESCCc1cc(N2C[C@H]3CC[C@@H](C2)N3C)ccc1Nc1ncc(C(F)F)c(NCCCN2CCOCC(C)(C)C2=O)n1
InChIInChI=1S/C30H43F2N7O2/c1-5-20-15-21(39-17-22-7-8-23(18-39)37(22)4)9-10-25(20)35-29-34-16-24(26(31)32)27(36-29)33-11-6-12-38-13-14-41-19-30(2,3)28(38)40/h9-10,15-16,22-23,26H,5-8,11-14,17-19H2,1-4H3,(H2,33,34,35,36)/t22-,23+
InChIKeyWULLAOAXCGUTIR-ZRZAMGCNSA-N
MW571.72 g/mol
LogP4.69
Rot. Bonds10

About 4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one

4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one (PubChem CID 155269658) has the molecular formula C30H43F2N7O2 and a molecular weight of 571.72 g/mol. Its IUPAC name is 4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one
PubChem CID155269658
Molecular FormulaC30H43F2N7O2
Molecular Weight571.72 g/mol
Exact Mass571.34
IUPAC Name4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one
SMILESCCc1cc(N2C[C@H]3CC[C@@H](C2)N3C)ccc1Nc1ncc(C(F)F)c(NCCCN2CCOCC(C)(C)C2=O)n1
InChIInChI=1S/C30H43F2N7O2/c1-5-20-15-21(39-17-22-7-8-23(18-39)37(22)4)9-10-25(20)35-29-34-16-24(26(31)32)27(36-29)33-11-6-12-38-13-14-41-19-30(2,3)28(38)40/h9-10,15-16,22-23,26H,5-8,11-14,17-19H2,1-4H3,(H2,33,34,35,36)/t22-,23+
InChIKeyWULLAOAXCGUTIR-ZRZAMGCNSA-N
XLogP4.69
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one?
The IUPAC name of 4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one (CID 155269658) is 4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one?
The canonical SMILES for 4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one is CCc1cc(N2C[C@H]3CC[C@@H](C2)N3C)ccc1Nc1ncc(C(F)F)c(NCCCN2CCOCC(C)(C)C2=O)n1.
What is the InChIKey of 4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one?
The InChIKey is WULLAOAXCGUTIR-ZRZAMGCNSA-N. The full InChI is InChI=1S/C30H43F2N7O2/c1-5-20-15-21(39-17-22-7-8-23(18-39)37(22)4)9-10-25(20)35-29-34-16-24(26(31)32)27(36-29)33-11-6-12-38-13-14-41-19-30(2,3)28(38)40/h9-10,15-16,22-23,26H,5-8,11-14,17-19H2,1-4H3,(H2,33,34,35,36)/t22-,23+.
What are the key properties of 4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one?
4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one has a molecular weight of 571.72 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-(difluoromethyl)-2-[2-ethyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,4-oxazepan-5-one is sourced from PubChem (CID 155269658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).